(5R)-5-ethyl-5-hydroxy-2H-thiopyran-6-one

C7H10O2S — CID 135139704

IUPAC(5R)-5-ethyl-5-hydroxy-2H-thiopyran-6-one
SMILESCC[C@@]1(O)C=CCSC1=O
InChIInChI=1S/C7H10O2S/c1-2-7(9)4-3-5-10-6(7)8/h3-4,9H,2,5H2,1H3/t7-/m1/s1
InChIKeyHGPYYENANYWUAT-SSDOTTSWSA-N
MW158.22 g/mol
LogP0.96
Rot. Bonds1

About (5R)-5-ethyl-5-hydroxy-2H-thiopyran-6-one

(5R)-5-ethyl-5-hydroxy-2H-thiopyran-6-one (PubChem CID 135139704) has the molecular formula C7H10O2S and a molecular weight of 158.22 g/mol. Its IUPAC name is (5R)-5-ethyl-5-hydroxy-2H-thiopyran-6-one.

Molecular Properties

Compound Name(5R)-5-ethyl-5-hydroxy-2H-thiopyran-6-one
PubChem CID135139704
Molecular FormulaC7H10O2S
Molecular Weight158.22 g/mol
Exact Mass158.04
IUPAC Name(5R)-5-ethyl-5-hydroxy-2H-thiopyran-6-one
SMILESCC[C@@]1(O)C=CCSC1=O
InChIInChI=1S/C7H10O2S/c1-2-7(9)4-3-5-10-6(7)8/h3-4,9H,2,5H2,1H3/t7-/m1/s1
InChIKeyHGPYYENANYWUAT-SSDOTTSWSA-N
XLogP0.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 50.96
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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Related Compounds

(6R)-6-ethyl-6-hydroxy-2,3-dihydrothiepin-7-one
CID 135139693
(5R)-5-ethyl-5-hydroxy-2H-thiepin-6-one
CID 135139700
(5R)-5-ethyl-5-hydroxy-3,4-dimethyl-2H-thiopyran-6-one
CID 135139719

Frequently Asked Questions

What is the IUPAC name of (5R)-5-ethyl-5-hydroxy-2H-thiopyran-6-one?
The IUPAC name of (5R)-5-ethyl-5-hydroxy-2H-thiopyran-6-one (CID 135139704) is (5R)-5-ethyl-5-hydroxy-2H-thiopyran-6-one.
What is the SMILES notation for (5R)-5-ethyl-5-hydroxy-2H-thiopyran-6-one?
The canonical SMILES for (5R)-5-ethyl-5-hydroxy-2H-thiopyran-6-one is CC[C@@]1(O)C=CCSC1=O.
What is the InChIKey of (5R)-5-ethyl-5-hydroxy-2H-thiopyran-6-one?
The InChIKey is HGPYYENANYWUAT-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H10O2S/c1-2-7(9)4-3-5-10-6(7)8/h3-4,9H,2,5H2,1H3/t7-/m1/s1.
What are the key properties of (5R)-5-ethyl-5-hydroxy-2H-thiopyran-6-one?
(5R)-5-ethyl-5-hydroxy-2H-thiopyran-6-one has a molecular weight of 158.22 g/mol, XLogP of 0.96, 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-2H-thiopyran-6-one is sourced from PubChem (CID 135139704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).