Mrv0541 05061311572D          

  7  7  0  0  0  0            999 V2000
    1.4436    0.4122    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    1.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    2.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    1.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162    1.8149    0.0000 C   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
  2  6  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  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB029646

> <DATABASE_NAME>
foodb

> <SMILES>
CC1=C(S)CCO1

> <INCHI_IDENTIFIER>
InChI=1S/C5H8OS/c1-4-5(7)2-3-6-4/h7H,2-3H2,1H3

> <INCHI_KEY>
IHRSRTFITLMUQC-UHFFFAOYSA-N

> <FORMULA>
C5H8OS

> <MOLECULAR_WEIGHT>
116.181

> <EXACT_MASS>
116.029585568

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.32673457556998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-4,5-dihydrofuran-3-thiol

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
0.22863131133333325

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.840379754777416

> <JCHEM_PKA_STRONGEST_BASIC>
-4.792600210998231

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
34.5954

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-4,5-dihydrofuran-3-thiol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB029646

> <GENERIC_NAME>
2-methyl-4,5-dihydro-3-furanthiol

$$$$