(5R)-5-ethyl-5-hydroxy-3,4-dimethyl-2H-thiopyran-6-one

C9H14O2S — CID 135139719

IUPAC(5R)-5-ethyl-5-hydroxy-3,4-dimethyl-2H-thiopyran-6-one
SMILESCC[C@]1(O)C(=O)SCC(C)=C1C
InChIInChI=1S/C9H14O2S/c1-4-9(11)7(3)6(2)5-12-8(9)10/h11H,4-5H2,1-3H3/t9-/m1/s1
InChIKeyKMRSDXNVCLJPAI-SECBINFHSA-N
MW186.28 g/mol
LogP1.74
Rot. Bonds1

About (5R)-5-ethyl-5-hydroxy-3,4-dimethyl-2H-thiopyran-6-one

(5R)-5-ethyl-5-hydroxy-3,4-dimethyl-2H-thiopyran-6-one (PubChem CID 135139719) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is (5R)-5-ethyl-5-hydroxy-3,4-dimethyl-2H-thiopyran-6-one.

Molecular Properties

Compound Name(5R)-5-ethyl-5-hydroxy-3,4-dimethyl-2H-thiopyran-6-one
PubChem CID135139719
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Name(5R)-5-ethyl-5-hydroxy-3,4-dimethyl-2H-thiopyran-6-one
SMILESCC[C@]1(O)C(=O)SCC(C)=C1C
InChIInChI=1S/C9H14O2S/c1-4-9(11)7(3)6(2)5-12-8(9)10/h11H,4-5H2,1-3H3/t9-/m1/s1
InChIKeyKMRSDXNVCLJPAI-SECBINFHSA-N
XLogP1.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 51.74
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-ethyl-5-hydroxy-3,4-dimethyl-2H-thiopyran-6-one?
The IUPAC name of (5R)-5-ethyl-5-hydroxy-3,4-dimethyl-2H-thiopyran-6-one (CID 135139719) is (5R)-5-ethyl-5-hydroxy-3,4-dimethyl-2H-thiopyran-6-one.
What is the SMILES notation for (5R)-5-ethyl-5-hydroxy-3,4-dimethyl-2H-thiopyran-6-one?
The canonical SMILES for (5R)-5-ethyl-5-hydroxy-3,4-dimethyl-2H-thiopyran-6-one is CC[C@]1(O)C(=O)SCC(C)=C1C.
What is the InChIKey of (5R)-5-ethyl-5-hydroxy-3,4-dimethyl-2H-thiopyran-6-one?
The InChIKey is KMRSDXNVCLJPAI-SECBINFHSA-N. The full InChI is InChI=1S/C9H14O2S/c1-4-9(11)7(3)6(2)5-12-8(9)10/h11H,4-5H2,1-3H3/t9-/m1/s1.
What are the key properties of (5R)-5-ethyl-5-hydroxy-3,4-dimethyl-2H-thiopyran-6-one?
(5R)-5-ethyl-5-hydroxy-3,4-dimethyl-2H-thiopyran-6-one has a molecular weight of 186.28 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-ethyl-5-hydroxy-3,4-dimethyl-2H-thiopyran-6-one is sourced from PubChem (CID 135139719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).