Mrv0541 02241210232D          

  9  8  0  0  0  0            999 V2000
    0.3296   -1.1134    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.0309    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026555

> <DATABASE_NAME>
chemdb

> <SMILES>
CS\C=C/CCN=C=S

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NS2/c1-9-5-3-2-4-7-6-8/h3,5H,2,4H2,1H3/b5-3-

> <INCHI_KEY>
RYSPJKHYSHFYEB-HYXAFXHYSA-N

> <FORMULA>
C6H9NS2

> <MOLECULAR_WEIGHT>
159.272

> <EXACT_MASS>
159.017640673

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.89298070337244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1Z)-4-isothiocyanato-1-(methylsulfanyl)but-1-ene

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.3229672113333337

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1502337786941106

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
48.0959

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z)-4-isothiocyanato-1-(methylsulfanyl)but-1-ene

> <JCHEM_VEBER_RULE>
1

> <NAME>
(E)-4-Isothiocyanato-1-(methylthio)-1-butene

> <CAS>
13028-50-7

> <SYNONYMS>
(Z)-4-Isothiocyanato-1-(methylthio)-1-butene

$$$$