2-methanesulfonylethan-1-amine (CED0181377)

Record Information

Version

1.0

Creation Date

2016-06-03 10:03:05 UTC

Update Date

2026-08-22 13:53:37 UTC

Accession Number

CHEM042647

Identification

Common Name

2-methanesulfonylethan-1-amine

Class

Small Molecule

Description

2-methanesulfonylethan-1-amine is an organic compound with the formula C3H9NO2S and an average molecular weight of 123.17 g/mol. 2-methanesulfonylethan-1-amine belongs to the sulfones, a subclass of sulfonyls within the organic compounds. This substance has been identified in or released from three recorded sources. These include amplifiers within electrical and electronic equipment, as well as household cleaning and consumer products, specifically pipe accessories and other smoking requisites.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(Methylsulphonyl)ethanamine	Generator
AEMS	MeSH
2-Aminoethylmethyl sulfone	MeSH

Chemical Formula

C₃H₉NO₂S

Average Molecular Mass

123.170 g/mol

Monoisotopic Mass

123.035 g/mol

CAS Registry Number

49773-20-8

IUPAC Name

2-methanesulfonylethan-1-amine

Traditional Name

2-methanesulfonylethanamine

SMILES

CS(=O)(=O)CCN

InChI Identifier

InChI=1S/C3H9NO2S/c1-7(5,6)3-2-4/h2-4H2,1H3

InChI Key

SDNXQWUJWNTDCC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfones. Sulfones are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Sulfonyls

Sub Class

Sulfones

Direct Parent

Sulfones

Alternative Parents

Substituents

Sulfone
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Primary aliphatic amine
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	86.9 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-1.9	ChemAxon
logS	-0.15	ALOGPS
pKa (Strongest Basic)	8.29	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	60.16 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	27.99 m³·mol⁻¹	ChemAxon
Polarizability	11.91 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05fr-1900000000-5abfc7b3578c53e183da	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0abc-5900000000-8658285268d1c0608eda	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-055f-9100000000-a5df3ac74b00923defb7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-6900000000-0e84f171059974dc898f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-9200000000-fd2c93872538f5857186	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004l-9000000000-89b51e0af91188ecb42e	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
237.0	Log mg/kg	[130:420]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
505	Amplifiers	Electrical & Electronic Equipment	Not Available
560	Other Smoking Requisites	Household cleaning & consumer products	Not Available
562	Pipe Accessories	Household cleaning & consumer products	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Sodium- and chloride-dependent taurine transporter	P31641	Humans	Predicted (SEA)	0.544945
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	1864.88
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	1288.02
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	680.091
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	909.59
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	2435.2
Click to view 3D structure	Alpha carbonic anhydrase	B5SU02	Stylophora pistillata	Predicted (SEA)	124.948
Click to view 3D structure	Carbonic anhydrase	C0IX24	Stylophora pistillata	Predicted (SEA)	124.948
Click to view 3D structure	Carbonic anhydrase	P40881	Methanosarcina thermophila	Predicted (SEA)	77.3043
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	2336.8
Click to view 3D structure	Astrosclerin-3	A6YCJ1	Astrosclera willeyana	Predicted (SEA)	152.584
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	2574.32
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	1564.61
Click to view 3D structure	Carbonic anhydrase 13	Q9D6N1	Mus musculus	Predicted (SEA)	534.98
Click to view 3D structure	Carbonic anhydrase	P53615	Saccharomyces cerevisiae S288c	Predicted (SEA)	138.105
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	792.116
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	1348.5
Click to view 3D structure	Sodium- and chloride-dependent GABA transporter 2	P31646	Rattus norvegicus	Predicted (SEA)	10.3539
Click to view 3D structure	Carbonate dehydratase	B2V8E3	Sulfurihydrogenibium sp. (strain YO3AOP1)	Predicted (SEA)	195.246
Click to view 3D structure	Carbonic anhydrase	O24855	Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)	Predicted (SEA)	243.357
Click to view 3D structure	Delta carbonic anhydrase	Q5U9J1	Conticribra weissflogii	Predicted (SEA)	187.227
Click to view 3D structure	Carbonic anhydrase	Q6FTL6	Candida glabrata CBS 138	Predicted (SEA)	454.328
Click to view 3D structure	Carbonic anhydrase, alpha family	Q31FD6	Thiomicrospira crunogena	Predicted (SEA)	195.246
Click to view 3D structure	Carbonic anhydrase	Q5AJ71	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	817.728
Click to view 3D structure	Beta-carbonic anhydrase 1	P9WPJ7	Mycobacterium tuberculosis	Predicted (SEA)	596.948