(5S)-5-[(E)-cyclohex-2-en-1-ylidenemethyl]-4-hydroxy-5-methylthiophen-2-one

C12H14O2S — CID 135915230

IUPAC(5S)-5-[(E)-cyclohex-2-en-1-ylidenemethyl]-4-hydroxy-5-methylthiophen-2-one
SMILESC[C@@]1(/C=C2/C=CCCC2)SC(=O)C=C1O
InChIInChI=1S/C12H14O2S/c1-12(10(13)7-11(14)15-12)8-9-5-3-2-4-6-9/h3,5,7-8,13H,2,4,6H2,1H3/b9-8-/t12-/m0/s1
InChIKeyCDWRCGZVUURDLQ-LAUAKBEESA-N
MW222.31 g/mol
LogP3.13
Rot. Bonds1

About (5S)-5-[(E)-cyclohex-2-en-1-ylidenemethyl]-4-hydroxy-5-methylthiophen-2-one

(5S)-5-[(E)-cyclohex-2-en-1-ylidenemethyl]-4-hydroxy-5-methylthiophen-2-one (PubChem CID 135915230) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is (5S)-5-[(E)-cyclohex-2-en-1-ylidenemethyl]-4-hydroxy-5-methylthiophen-2-one.

Molecular Properties

Compound Name(5S)-5-[(E)-cyclohex-2-en-1-ylidenemethyl]-4-hydroxy-5-methylthiophen-2-one
PubChem CID135915230
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name(5S)-5-[(E)-cyclohex-2-en-1-ylidenemethyl]-4-hydroxy-5-methylthiophen-2-one
SMILESC[C@@]1(/C=C2/C=CCCC2)SC(=O)C=C1O
InChIInChI=1S/C12H14O2S/c1-12(10(13)7-11(14)15-12)8-9-5-3-2-4-6-9/h3,5,7-8,13H,2,4,6H2,1H3/b9-8-/t12-/m0/s1
InChIKeyCDWRCGZVUURDLQ-LAUAKBEESA-N
XLogP3.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5S)-5-[(E)-cyclohex-2-en-1-ylidenemethyl]-4-hydroxy-5-methylthiophen-2-one with MolForge

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Related Compounds

(5R)-5-ethenyl-4-hydroxy-5-methylthiophen-2-one
CID 135955194
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CID 10011917
(E,4E)-4-cyclohex-2-en-1-ylidene-3-methylbut-2-enal
CID 10749508
cyclohex-2-en-1-ylidenemethyl(trimethyl)silane
CID 85373396
ethyl (2E)-2-cyclohex-2-en-1-ylideneacetate
CID 11513807
3-butylidenecyclohexene
CID 54334793
cyclohex-2-en-1-one;propanal
CID 19894625
cyclohex-2-en-1-ylidenemethoxy(trimethyl)silane
CID 71373922
2-(cyclohex-2-en-1-ylidenemethyl)cyclopropene-1-carboxylic acid
CID 129050582
cyclohex-2-en-1-one;dihydrochloride
CID 21391808
CID 68518361
CID 68518361
(2E,4E,6E,8Z)-8-cyclohex-2-en-1-ylidene-3,7-dimethylocta-2,4,6-trienoic acid
CID 10490506

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(E)-cyclohex-2-en-1-ylidenemethyl]-4-hydroxy-5-methylthiophen-2-one?
The IUPAC name of (5S)-5-[(E)-cyclohex-2-en-1-ylidenemethyl]-4-hydroxy-5-methylthiophen-2-one (CID 135915230) is (5S)-5-[(E)-cyclohex-2-en-1-ylidenemethyl]-4-hydroxy-5-methylthiophen-2-one.
What is the SMILES notation for (5S)-5-[(E)-cyclohex-2-en-1-ylidenemethyl]-4-hydroxy-5-methylthiophen-2-one?
The canonical SMILES for (5S)-5-[(E)-cyclohex-2-en-1-ylidenemethyl]-4-hydroxy-5-methylthiophen-2-one is C[C@@]1(/C=C2/C=CCCC2)SC(=O)C=C1O.
What is the InChIKey of (5S)-5-[(E)-cyclohex-2-en-1-ylidenemethyl]-4-hydroxy-5-methylthiophen-2-one?
The InChIKey is CDWRCGZVUURDLQ-LAUAKBEESA-N. The full InChI is InChI=1S/C12H14O2S/c1-12(10(13)7-11(14)15-12)8-9-5-3-2-4-6-9/h3,5,7-8,13H,2,4,6H2,1H3/b9-8-/t12-/m0/s1.
What are the key properties of (5S)-5-[(E)-cyclohex-2-en-1-ylidenemethyl]-4-hydroxy-5-methylthiophen-2-one?
(5S)-5-[(E)-cyclohex-2-en-1-ylidenemethyl]-4-hydroxy-5-methylthiophen-2-one has a molecular weight of 222.31 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(E)-cyclohex-2-en-1-ylidenemethyl]-4-hydroxy-5-methylthiophen-2-one is sourced from PubChem (CID 135915230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).