Mrv2104 06072104262D          

 10  9  0  0  0  0            999 V2000
    9.7991   -9.0820    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5136   -8.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2280   -8.2570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9425   -8.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6570   -8.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3714   -8.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0859   -8.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8004   -8.6695    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.5149   -8.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8004   -9.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000821

> <DATABASE_NAME>
phytohub

> <SMILES>
CS(=O)CCCCN=C=S

> <INCHI_IDENTIFIER>
InChI=1/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3

> <INCHI_KEY>
SUVMJBTUFCVSAD-UHFFFAOYNA-N

> <FORMULA>
C6H11NOS2

> <MOLECULAR_WEIGHT>
177.28

> <EXACT_MASS>
177.028206326

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.375536261681839e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
19.108731790879084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-isothiocyanato-4-methanesulfinylbutane

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
0.21977109100000025

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.8677939234443838

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
49.567699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulforaphane

> <JCHEM_VEBER_RULE>
1

$$$$