1-(1,3-oxathiolan-2-yl)ethanone

C5H8O2S — CID 12622844

IUPAC1-(1,3-oxathiolan-2-yl)ethanone
SMILESCC(=O)C1OCCS1
InChIInChI=1S/C5H8O2S/c1-4(6)5-7-2-3-8-5/h5H,2-3H2,1H3
InChIKeyRMINDFBKTVQYEX-UHFFFAOYSA-N
MW132.18 g/mol
LogP0.66
Rot. Bonds1

About 1-(1,3-oxathiolan-2-yl)ethanone

1-(1,3-oxathiolan-2-yl)ethanone (PubChem CID 12622844) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is 1-(1,3-oxathiolan-2-yl)ethanone.

Molecular Properties

Compound Name1-(1,3-oxathiolan-2-yl)ethanone
PubChem CID12622844
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Name1-(1,3-oxathiolan-2-yl)ethanone
SMILESCC(=O)C1OCCS1
InChIInChI=1S/C5H8O2S/c1-4(6)5-7-2-3-8-5/h5H,2-3H2,1H3
InChIKeyRMINDFBKTVQYEX-UHFFFAOYSA-N
XLogP0.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone
CID 526189
1,3-Oxathiolane, 2-acetyl-2-methyl-
CID 538803
1-Butylthio-1-ethoxy-2-propanone
CID 13552703
3-Ethylsulfanyl-3-methoxybutan-2-one
CID 15473441
2-Methoxythiolan-3-one
CID 12622841
1-Butoxy-1-butylsulfanyl-2-propanone
CID 12170448
1-(1,3-Oxathian-2-yl)ethanone
CID 12688715
2-Methyl-2-formyl-1,3-oxathiolane
CID 15537161
2,2-Dimethyl-1,3-oxathian-5-one
CID 134854103
1-[(2S)-2-methyl-3-oxo-1,3-oxathiolan-2-yl]ethanone
CID 134936972
1-(1,3-Dithiolan-2-yl)-1-methoxypropan-2-one
CID 134985995
3-Methoxythiolan-2-one
CID 13351256

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-oxathiolan-2-yl)ethanone?
The IUPAC name of 1-(1,3-oxathiolan-2-yl)ethanone (CID 12622844) is 1-(1,3-oxathiolan-2-yl)ethanone.
What is the SMILES notation for 1-(1,3-oxathiolan-2-yl)ethanone?
The canonical SMILES for 1-(1,3-oxathiolan-2-yl)ethanone is CC(=O)C1OCCS1.
What is the InChIKey of 1-(1,3-oxathiolan-2-yl)ethanone?
The InChIKey is RMINDFBKTVQYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S/c1-4(6)5-7-2-3-8-5/h5H,2-3H2,1H3.
What are the key properties of 1-(1,3-oxathiolan-2-yl)ethanone?
1-(1,3-oxathiolan-2-yl)ethanone has a molecular weight of 132.18 g/mol, XLogP of 0.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-oxathiolan-2-yl)ethanone is sourced from PubChem (CID 12622844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).