Mrv0541 05061308062D          

 17 18  0  0  0  0            999 V2000
    4.9726    2.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139    0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9602   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4676    0.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5538    1.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1327    1.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8863    1.8272    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
  8  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11  4  2  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  1  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027010

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H14O3S/c1-17(14)11-4-2-3-6-12-7-9-13(16-12)8-5-10-15-13/h4,6-7,9,11H,5,8,10H2,1H3/b11-4-,12-6+

> <INCHI_KEY>
HGPOBYCDHSNTNP-QFQHGIJPSA-N

> <FORMULA>
C13H14O3S

> <MOLECULAR_WEIGHT>
250.313

> <EXACT_MASS>
250.066365004

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.512648936206194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
0.6094844959999997

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.39639244908533

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
72.99870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

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

> <CAS>
124460-81-7

> <SYNONYMS>
(7E,11E)-2-(5-Methylsulfinyl-2-pentyn-4-enylidene)-1,6-dioxaspiro[4.4]non-3-ene; (7Z,11E)-2-(5-Methylsulfinyl-2-pentyn-4-enylidene)-1,6-dioxaspiro[4.4]non-3-ene

$$$$