Mrv1572004251602562D          

 12 12  0  0  0  0            999 V2000
   -0.5342    3.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679    4.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486    2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484    2.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631    3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005    3.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342    3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9810    3.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6776    2.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    4.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803    2.6153    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  2  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006593

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CC=O)SC1=C(C)OC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O2S/c1-7(3-5-10)12-9-4-6-11-8(9)2/h4-7H,3H2,1-2H3

> <INCHI_KEY>
KOVPWECWUZGDHY-UHFFFAOYSA-N

> <FORMULA>
C9H12O2S

> <MOLECULAR_WEIGHT>
184.25

> <EXACT_MASS>
184.0558008

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.42716460023552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2-methylfuran-3-yl)sulfanyl]butanal

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
1.7066686859999995

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.89011586726917

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8011602136288865

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
50.8558

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2-methylfuran-3-yl)sulfanyl]butanal

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-[(2-METHYL-3-FURYL)THIO]BUTANAL

> <CAS>
915971-43-6

$$$$