4-methoxy-6-(sulfanylmethyl)pyran-2-one

C7H8O3S — CID 14594796

IUPAC4-methoxy-6-(sulfanylmethyl)pyran-2-one
SMILESCOc1cc(CS)oc(=O)c1
InChIInChI=1S/C7H8O3S/c1-9-5-2-6(4-11)10-7(8)3-5/h2-3,11H,4H2,1H3
InChIKeyVKSDLKZDBRLDKK-UHFFFAOYSA-N
MW172.20 g/mol
LogP1.08
Rot. Bonds2

About 4-methoxy-6-(sulfanylmethyl)pyran-2-one

4-methoxy-6-(sulfanylmethyl)pyran-2-one (PubChem CID 14594796) has the molecular formula C7H8O3S and a molecular weight of 172.20 g/mol. Its IUPAC name is 4-methoxy-6-(sulfanylmethyl)pyran-2-one.

Molecular Properties

Compound Name4-methoxy-6-(sulfanylmethyl)pyran-2-one
PubChem CID14594796
Molecular FormulaC7H8O3S
Molecular Weight172.20 g/mol
Exact Mass172.02
IUPAC Name4-methoxy-6-(sulfanylmethyl)pyran-2-one
SMILESCOc1cc(CS)oc(=O)c1
InChIInChI=1S/C7H8O3S/c1-9-5-2-6(4-11)10-7(8)3-5/h2-3,11H,4H2,1H3
InChIKeyVKSDLKZDBRLDKK-UHFFFAOYSA-N
XLogP1.08
TPSA39.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-methoxy-6-(sulfanylmethyl)pyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyltriacetolactone
CID 12651
2H-Pyran-2-one, 4-mercapto-6-methyl-
CID 11073527
Thiopyrone acetate
CID 129790004
3-Deuterio-4-methoxy-6-methylpyran-2-one
CID 134912110
4-Methoxy-6-[[(4-methoxy-6-oxopyran-2-yl)methyldisulfanyl]methyl]pyran-2-one
CID 14594797
4-Methoxy-6-[(4-methoxy-6-oxopyran-2-yl)methylsulfanylmethyl]pyran-2-one
CID 14594798
dimethyl (Z)-2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]but-2-enedioate
CID 14594800
dimethyl (E)-2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]but-2-enedioate
CID 14594801
4-Hydroxy-3-mercapto-6-methyl-2-pyrone
CID 54731237
(2-methyl-6-oxopyran-4-yl)oxymethanethioic S-acid
CID 88855904
6-Methyl-4-prop-2-enylsulfanylpyran-2-one
CID 12120943
4-[(E)-but-2-enyl]sulfanyl-6-methylpyran-2-one
CID 101728806

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-(sulfanylmethyl)pyran-2-one?
The IUPAC name of 4-methoxy-6-(sulfanylmethyl)pyran-2-one (CID 14594796) is 4-methoxy-6-(sulfanylmethyl)pyran-2-one.
What is the SMILES notation for 4-methoxy-6-(sulfanylmethyl)pyran-2-one?
The canonical SMILES for 4-methoxy-6-(sulfanylmethyl)pyran-2-one is COc1cc(CS)oc(=O)c1.
What is the InChIKey of 4-methoxy-6-(sulfanylmethyl)pyran-2-one?
The InChIKey is VKSDLKZDBRLDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S/c1-9-5-2-6(4-11)10-7(8)3-5/h2-3,11H,4H2,1H3.
What are the key properties of 4-methoxy-6-(sulfanylmethyl)pyran-2-one?
4-methoxy-6-(sulfanylmethyl)pyran-2-one has a molecular weight of 172.20 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-(sulfanylmethyl)pyran-2-one is sourced from PubChem (CID 14594796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).