Mrv1572004191601262D          

 17 17  0  0  0  0            999 V2000
    0.9059    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    4.4270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004546

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCN(CCC)C(=O)SCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3

> <INCHI_KEY>
NQLVQOSNDJXLKG-UHFFFAOYSA-N

> <FORMULA>
C14H21NOS

> <MOLECULAR_WEIGHT>
251.39

> <EXACT_MASS>
251.134385474

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
29.629275630228967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dipropyl(benzylsulfanyl)formamide

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
4.170340298666666

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
75.3856

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prosulfocarb

> <JCHEM_VEBER_RULE>
1

> <NAME>
Carbamothioic acid, dipropyl-, S-(phenylmethyl) ester

> <CAS>
52888-80-9

> <SYNONYMS>
Prosulfocarb

$$$$