Mrv0541 05061307112D          

  6  6  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027748

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C5H8S/c1-5-3-2-4-6-5/h2,4-5H,3H2,1H3

> <INCHI_KEY>
MFAXBTKOLOJEHX-UHFFFAOYSA-N

> <FORMULA>
C5H8S

> <MOLECULAR_WEIGHT>
100.182

> <EXACT_MASS>
100.034670946

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.195419477327448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-2,3-dihydrothiophene

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
1.4623362533333333

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
31.284

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-2,3-dihydrothiophene

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,3-Dihydro-2-methylthiophene

> <CAS>
129763-90-2

$$$$