Mrv0541 02241208092D          

 16 17  0  0  0  0            999 V2000
    1.7318    0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562    0.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741    0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318    1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540    0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767   -0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468    0.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468    0.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7318    0.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741   -0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562   -0.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968   -1.4018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547   -1.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    1.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  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
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027000

> <DATABASE_NAME>
chemdb

> <SMILES>
CS\C=C/C#C\C=C1\OC2(CCCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14O2S/c1-16-11-4-2-3-6-12-7-9-13(15-12)8-5-10-14-13/h4,6-7,9,11H,5,8,10H2,1H3/b11-4-,12-6+

> <INCHI_KEY>
SOSDBVUESBQTDG-QFQHGIJPSA-N

> <FORMULA>
C13H14O2S

> <MOLECULAR_WEIGHT>
234.314

> <EXACT_MASS>
234.071450382

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.83596377834562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-[(4Z)-5-(methylsulfanyl)pent-4-en-2-yn-1-ylidene]-1,6-dioxaspiro[4.4]non-3-ene

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.6252173166666664

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.272632403848648

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
71.396

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-[(4Z)-5-(methylsulfanyl)pent-4-en-2-yn-1-ylidene]-1,6-dioxaspiro[4.4]non-3-ene

> <JCHEM_VEBER_RULE>
1

> <NAME>
(2Z,4'Z)-2-(5-Methylthio-4-penten-2-ynylidene)-1,6-dioxaspiro[4.4]non-3-ene

> <SYNONYMS>
(2Z,4'E)-2-(5-Methylthio-4-penten-2-ynylidene)-1,6-dioxaspiro[4.4]non-3-ene

$$$$