Mrv0541 04261302222D          

  6  5  0  0  0  0            999 V2000
   -4.8321   -5.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1177   -4.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032   -5.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6887   -4.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032   -6.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9743   -5.3036    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033560

> <DATABASE_NAME>
chemdb

> <SMILES>
CC\C(C)=C\S

> <INCHI_IDENTIFIER>
InChI=1S/C5H10S/c1-3-5(2)4-6/h4,6H,3H2,1-2H3/b5-4+

> <INCHI_KEY>
JNZXLHOIKNISCY-SNAWJCMRSA-N

> <FORMULA>
C5H10S

> <MOLECULAR_WEIGHT>
102.198

> <EXACT_MASS>
102.05032101

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.209452880774663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-2-methylbut-1-ene-1-thiol

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.027770767

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.953304144465331

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
32.7304

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-2-methylbut-1-ene-1-thiol

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-Methyl-1-propenethiol

$$$$