5-acetyl-4-methyl-1,3-oxathiol-2-one

C6H6O3S — CID 130030927

IUPAC5-acetyl-4-methyl-1,3-oxathiol-2-one
SMILESCC(=O)c1oc(=O)sc1C
InChIInChI=1S/C6H6O3S/c1-3(7)5-4(2)10-6(8)9-5/h1-2H3
InChIKeyARKIDHLGCRSFSS-UHFFFAOYSA-N
MW158.18 g/mol
LogP1.21
Rot. Bonds1

About 5-acetyl-4-methyl-1,3-oxathiol-2-one

5-acetyl-4-methyl-1,3-oxathiol-2-one (PubChem CID 130030927) has the molecular formula C6H6O3S and a molecular weight of 158.18 g/mol. Its IUPAC name is 5-acetyl-4-methyl-1,3-oxathiol-2-one.

Molecular Properties

Compound Name5-acetyl-4-methyl-1,3-oxathiol-2-one
PubChem CID130030927
Molecular FormulaC6H6O3S
Molecular Weight158.18 g/mol
Exact Mass158.00
IUPAC Name5-acetyl-4-methyl-1,3-oxathiol-2-one
SMILESCC(=O)c1oc(=O)sc1C
InChIInChI=1S/C6H6O3S/c1-3(7)5-4(2)10-6(8)9-5/h1-2H3
InChIKeyARKIDHLGCRSFSS-UHFFFAOYSA-N
XLogP1.21
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-dimethyl-1,3-oxathiol-2-one
CID 59022233
1-(5-acetyl-2,4-dimethylfuran-3-yl)ethanone
CID 638373
1-(5-methyl-3-propan-2-ylfuran-2-yl)ethanone
CID 4562645
1-(5-amino-3-methoxyfuran-2-yl)ethanone
CID 96635196
1-(3-hydroxy-5,6-dimethyl-1-benzofuran-2-yl)ethanone
CID 90143254
1-(4-bromo-3,7-dimethyl-1-benzofuran-2-yl)ethanone
CID 107285294
5-acetyl-4-methylthiophen-3-one
CID 102013114
2-acetyl-3-methylcycloprop-2-en-1-one
CID 164818342
5-hydroxy-4-methyl-1,3-benzoxathiol-2-one
CID 56736952
3,4-dimethyl-5-propan-2-ylidenefuran-2-one
CID 135033139
Silane-acetone
CID 18680436
1-(3,5-dimethyl-1-benzofuran-2-yl)ethanone
CID 15841993

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-methyl-1,3-oxathiol-2-one?
The IUPAC name of 5-acetyl-4-methyl-1,3-oxathiol-2-one (CID 130030927) is 5-acetyl-4-methyl-1,3-oxathiol-2-one.
What is the SMILES notation for 5-acetyl-4-methyl-1,3-oxathiol-2-one?
The canonical SMILES for 5-acetyl-4-methyl-1,3-oxathiol-2-one is CC(=O)c1oc(=O)sc1C.
What is the InChIKey of 5-acetyl-4-methyl-1,3-oxathiol-2-one?
The InChIKey is ARKIDHLGCRSFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3S/c1-3(7)5-4(2)10-6(8)9-5/h1-2H3.
What are the key properties of 5-acetyl-4-methyl-1,3-oxathiol-2-one?
5-acetyl-4-methyl-1,3-oxathiol-2-one has a molecular weight of 158.18 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-methyl-1,3-oxathiol-2-one is sourced from PubChem (CID 130030927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).