(5S)-5-ethenyl-4-hydroxy-3,5-dimethylthiophen-2-one

C8H10O2S — CID 135955193

IUPAC(5S)-5-ethenyl-4-hydroxy-3,5-dimethylthiophen-2-one
SMILESC=C[C@]1(C)SC(=O)C(C)=C1O
InChIInChI=1S/C8H10O2S/c1-4-8(3)6(9)5(2)7(10)11-8/h4,9H,1H2,2-3H3/t8-/m0/s1
InChIKeyMFDQNGORLCIWFD-QMMMGPOBSA-N
MW170.23 g/mol
LogP2.04
Rot. Bonds1

About (5S)-5-ethenyl-4-hydroxy-3,5-dimethylthiophen-2-one

(5S)-5-ethenyl-4-hydroxy-3,5-dimethylthiophen-2-one (PubChem CID 135955193) has the molecular formula C8H10O2S and a molecular weight of 170.23 g/mol. Its IUPAC name is (5S)-5-ethenyl-4-hydroxy-3,5-dimethylthiophen-2-one.

Molecular Properties

Compound Name(5S)-5-ethenyl-4-hydroxy-3,5-dimethylthiophen-2-one
PubChem CID135955193
Molecular FormulaC8H10O2S
Molecular Weight170.23 g/mol
Exact Mass170.04
IUPAC Name(5S)-5-ethenyl-4-hydroxy-3,5-dimethylthiophen-2-one
SMILESC=C[C@]1(C)SC(=O)C(C)=C1O
InChIInChI=1S/C8H10O2S/c1-4-8(3)6(9)5(2)7(10)11-8/h4,9H,1H2,2-3H3/t8-/m0/s1
InChIKeyMFDQNGORLCIWFD-QMMMGPOBSA-N
XLogP2.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethenyl-4-hydroxy-3,5-dimethylthiophen-2-one?
The IUPAC name of (5S)-5-ethenyl-4-hydroxy-3,5-dimethylthiophen-2-one (CID 135955193) is (5S)-5-ethenyl-4-hydroxy-3,5-dimethylthiophen-2-one.
What is the SMILES notation for (5S)-5-ethenyl-4-hydroxy-3,5-dimethylthiophen-2-one?
The canonical SMILES for (5S)-5-ethenyl-4-hydroxy-3,5-dimethylthiophen-2-one is C=C[C@]1(C)SC(=O)C(C)=C1O.
What is the InChIKey of (5S)-5-ethenyl-4-hydroxy-3,5-dimethylthiophen-2-one?
The InChIKey is MFDQNGORLCIWFD-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H10O2S/c1-4-8(3)6(9)5(2)7(10)11-8/h4,9H,1H2,2-3H3/t8-/m0/s1.
What are the key properties of (5S)-5-ethenyl-4-hydroxy-3,5-dimethylthiophen-2-one?
(5S)-5-ethenyl-4-hydroxy-3,5-dimethylthiophen-2-one has a molecular weight of 170.23 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethenyl-4-hydroxy-3,5-dimethylthiophen-2-one is sourced from PubChem (CID 135955193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).