(5R)-5-ethenyl-4-hydroxy-5-methylthiophen-2-one

C7H8O2S — CID 135955194

IUPAC(5R)-5-ethenyl-4-hydroxy-5-methylthiophen-2-one
SMILESC=C[C@@]1(C)SC(=O)C=C1O
InChIInChI=1S/C7H8O2S/c1-3-7(2)5(8)4-6(9)10-7/h3-4,8H,1H2,2H3/t7-/m1/s1
InChIKeyUVABYLYXKLNBDK-SSDOTTSWSA-N
MW156.21 g/mol
LogP1.65
Rot. Bonds1

About (5R)-5-ethenyl-4-hydroxy-5-methylthiophen-2-one

(5R)-5-ethenyl-4-hydroxy-5-methylthiophen-2-one (PubChem CID 135955194) has the molecular formula C7H8O2S and a molecular weight of 156.21 g/mol. Its IUPAC name is (5R)-5-ethenyl-4-hydroxy-5-methylthiophen-2-one.

Molecular Properties

Compound Name(5R)-5-ethenyl-4-hydroxy-5-methylthiophen-2-one
PubChem CID135955194
Molecular FormulaC7H8O2S
Molecular Weight156.21 g/mol
Exact Mass156.02
IUPAC Name(5R)-5-ethenyl-4-hydroxy-5-methylthiophen-2-one
SMILESC=C[C@@]1(C)SC(=O)C=C1O
InChIInChI=1S/C7H8O2S/c1-3-7(2)5(8)4-6(9)10-7/h3-4,8H,1H2,2H3/t7-/m1/s1
InChIKeyUVABYLYXKLNBDK-SSDOTTSWSA-N
XLogP1.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.21
LogP ≤ 51.65
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 (5R)-5-ethenyl-4-hydroxy-5-methylthiophen-2-one?
The IUPAC name of (5R)-5-ethenyl-4-hydroxy-5-methylthiophen-2-one (CID 135955194) is (5R)-5-ethenyl-4-hydroxy-5-methylthiophen-2-one.
What is the SMILES notation for (5R)-5-ethenyl-4-hydroxy-5-methylthiophen-2-one?
The canonical SMILES for (5R)-5-ethenyl-4-hydroxy-5-methylthiophen-2-one is C=C[C@@]1(C)SC(=O)C=C1O.
What is the InChIKey of (5R)-5-ethenyl-4-hydroxy-5-methylthiophen-2-one?
The InChIKey is UVABYLYXKLNBDK-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H8O2S/c1-3-7(2)5(8)4-6(9)10-7/h3-4,8H,1H2,2H3/t7-/m1/s1.
What are the key properties of (5R)-5-ethenyl-4-hydroxy-5-methylthiophen-2-one?
(5R)-5-ethenyl-4-hydroxy-5-methylthiophen-2-one has a molecular weight of 156.21 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-ethenyl-4-hydroxy-5-methylthiophen-2-one is sourced from PubChem (CID 135955194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).