4-methoxythiolan-2-one

C5H8O2S — CID 134928403

IUPAC4-methoxythiolan-2-one
SMILESCOC1CSC(=O)C1
InChIInChI=1S/C5H8O2S/c1-7-4-2-5(6)8-3-4/h4H,2-3H2,1H3
InChIKeyWNLGYQFCZBMYMJ-UHFFFAOYSA-N
MW132.18 g/mol
LogP0.66
Rot. Bonds1

About 4-methoxythiolan-2-one

4-methoxythiolan-2-one (PubChem CID 134928403) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is 4-methoxythiolan-2-one.

Molecular Properties

Compound Name4-methoxythiolan-2-one
PubChem CID134928403
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Name4-methoxythiolan-2-one
SMILESCOC1CSC(=O)C1
InChIInChI=1S/C5H8O2S/c1-7-4-2-5(6)8-3-4/h4H,2-3H2,1H3
InChIKeyWNLGYQFCZBMYMJ-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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Frequently Asked Questions

What is the IUPAC name of 4-methoxythiolan-2-one?
The IUPAC name of 4-methoxythiolan-2-one (CID 134928403) is 4-methoxythiolan-2-one.
What is the SMILES notation for 4-methoxythiolan-2-one?
The canonical SMILES for 4-methoxythiolan-2-one is COC1CSC(=O)C1.
What is the InChIKey of 4-methoxythiolan-2-one?
The InChIKey is WNLGYQFCZBMYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S/c1-7-4-2-5(6)8-3-4/h4H,2-3H2,1H3.
What are the key properties of 4-methoxythiolan-2-one?
4-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 4-methoxythiolan-2-one is sourced from PubChem (CID 134928403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).