3-acetyl-1,4-oxathian-2-one

C6H8O3S — CID 45086180

IUPAC3-acetyl-1,4-oxathian-2-one
SMILESCC(=O)C1SCCOC1=O
InChIInChI=1S/C6H8O3S/c1-4(7)5-6(8)9-2-3-10-5/h5H,2-3H2,1H3
InChIKeyJINIHSOSRPKMCU-UHFFFAOYSA-N
MW160.19 g/mol
LogP0.23
Rot. Bonds1

About 3-acetyl-1,4-oxathian-2-one

3-acetyl-1,4-oxathian-2-one (PubChem CID 45086180) has the molecular formula C6H8O3S and a molecular weight of 160.19 g/mol. Its IUPAC name is 3-acetyl-1,4-oxathian-2-one.

Molecular Properties

Compound Name3-acetyl-1,4-oxathian-2-one
PubChem CID45086180
Molecular FormulaC6H8O3S
Molecular Weight160.19 g/mol
Exact Mass160.02
IUPAC Name3-acetyl-1,4-oxathian-2-one
SMILESCC(=O)C1SCCOC1=O
InChIInChI=1S/C6H8O3S/c1-4(7)5-6(8)9-2-3-10-5/h5H,2-3H2,1H3
InChIKeyJINIHSOSRPKMCU-UHFFFAOYSA-N
XLogP0.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.19
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Butanoic acid, 3-oxo-, thiodi-2,1-ethanediyl ester
CID 120032
Diethyl 2,2'-sulfanediylbis(3-oxobutanoate)
CID 230857
1,3-Dithiane-4-carboxylic acid, 2-methyl-5-oxo-, methyl ester
CID 547810
Ethyl 3-oxo-4-thiocyanatobutanoate
CID 12480048
2-(Methylsulfanyl)ethyl 3-oxobutanoate
CID 13861148
Ethyl 4-(ethylsulfanyl)-3-oxobutanoate
CID 54370992
3-Acetyl-4-ethyl-6-methyl-5,6-dihydro-2H-1,4lambda(4)-oxathiin-2-one
CID 434306
(2-Fluoro-2-methylsulfanylethyl) 3-oxobutanoate
CID 174406416
Ethyl 5-oxo-1,3-dithiane-4-carboxylate
CID 285935
Ethylsulfanylcarbonyl-acetic acid ethyl ester
CID 12644135
ethyl 3-oxotetrahydro-2H-thiopyran-2-carboxylate
CID 12269128
Methyl 4-(methylsulfanyl)-3-oxobutanoate
CID 14946720

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1,4-oxathian-2-one?
The IUPAC name of 3-acetyl-1,4-oxathian-2-one (CID 45086180) is 3-acetyl-1,4-oxathian-2-one.
What is the SMILES notation for 3-acetyl-1,4-oxathian-2-one?
The canonical SMILES for 3-acetyl-1,4-oxathian-2-one is CC(=O)C1SCCOC1=O.
What is the InChIKey of 3-acetyl-1,4-oxathian-2-one?
The InChIKey is JINIHSOSRPKMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3S/c1-4(7)5-6(8)9-2-3-10-5/h5H,2-3H2,1H3.
What are the key properties of 3-acetyl-1,4-oxathian-2-one?
3-acetyl-1,4-oxathian-2-one has a molecular weight of 160.19 g/mol, XLogP of 0.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1,4-oxathian-2-one is sourced from PubChem (CID 45086180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).