Mrv0541 05061305422D          

 16 16  0  0  0  0            999 V2000
    2.8029   -2.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415   -2.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770   -3.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.9967    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975   -3.1700    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
    2.7112    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9824   -2.5025    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  3  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  2  0  0  0  0
 12  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  1  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025072

> <DATABASE_NAME>
chemdb

> <SMILES>
CS\C=C/C#CCC1=CC=C(O1)\C=C/C=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H12O2S/c1-16-11-4-2-3-6-12-8-9-13(15-12)7-5-10-14/h4-5,7-11H,6H2,1H3/b7-5-,11-4-

> <INCHI_KEY>
UGVHOJSVUOERFS-QXOCYMRCSA-N

> <FORMULA>
C13H12O2S

> <MOLECULAR_WEIGHT>
232.298

> <EXACT_MASS>
232.055800318

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.05508201163127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3-{5-[(4Z)-5-(methylsulfanyl)pent-4-en-2-yn-1-yl]furan-2-yl}prop-2-enal

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
2.607631172

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.311051748681096

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
70.2567

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-{5-[(4Z)-5-(methylsulfanyl)pent-4-en-2-yn-1-yl]furan-2-yl}prop-2-enal

> <JCHEM_VEBER_RULE>
1

> <NAME>
(2E,11Z)-5-[5-(Methylthio)-4-penten-2-ynyl]-2-furanacrolein

> <CAS>
24948-23-0

$$$$