3-methoxythiolan-2-one

C5H8O2S — CID 13351256

IUPAC3-methoxythiolan-2-one
SMILESCOC1CCSC1=O
InChIInChI=1S/C5H8O2S/c1-7-4-2-3-8-5(4)6/h4H,2-3H2,1H3
InChIKeyJNLLNFNIZZDOID-UHFFFAOYSA-N
MW132.18 g/mol
LogP0.66
Rot. Bonds1

About 3-methoxythiolan-2-one

3-methoxythiolan-2-one (PubChem CID 13351256) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is 3-methoxythiolan-2-one.

Molecular Properties

Compound Name3-methoxythiolan-2-one
PubChem CID13351256
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Name3-methoxythiolan-2-one
SMILESCOC1CCSC1=O
InChIInChI=1S/C5H8O2S/c1-7-4-2-3-8-5(4)6/h4H,2-3H2,1H3
InChIKeyJNLLNFNIZZDOID-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

Computed Properties (RDKit)

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

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Related Compounds

1,3-Oxathiolane, 2-acetyl-2-methyl-
CID 538803
2-Methoxythiolan-3-one
CID 12622841
4-Methoxythiolan-2-one
CID 134928403
1-(1,3-Oxathiolan-2-yl)ethan-1-one
CID 12622844
1-(1,3-Dithiolan-2-yl)-1-methoxypropan-2-one
CID 134985995
3-Propan-2-yloxythiolan-2-one
CID 13351260
2,2-Dimethyl-1,3-oxathiolane-5-carbaldehyde
CID 20673542
(2S,5R)-2-t-Butyl-5-methyl-1,3-oxathiolan-4-one
CID 67145316
1-[(5R)-1,3-oxathiolan-5-yl]ethanone
CID 175925578
2-Ethylsulfanyl-2-methoxybutanal
CID 12935817
1-(2-Methyl-1,3-oxathiolan-2-yl)propan-1-one
CID 15304205
1-(2-Ethyl-1,3-oxathiolan-2-yl)ethanone
CID 15304206

Frequently Asked Questions

What is the IUPAC name of 3-methoxythiolan-2-one?
The IUPAC name of 3-methoxythiolan-2-one (CID 13351256) is 3-methoxythiolan-2-one.
What is the SMILES notation for 3-methoxythiolan-2-one?
The canonical SMILES for 3-methoxythiolan-2-one is COC1CCSC1=O.
What is the InChIKey of 3-methoxythiolan-2-one?
The InChIKey is JNLLNFNIZZDOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S/c1-7-4-2-3-8-5(4)6/h4H,2-3H2,1H3.
What are the key properties of 3-methoxythiolan-2-one?
3-methoxythiolan-2-one 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 3-methoxythiolan-2-one is sourced from PubChem (CID 13351256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).