4,5-dimethyl-1,3-oxathiol-2-one

C5H6O2S — CID 59022233

IUPAC4,5-dimethyl-1,3-oxathiol-2-one
SMILESCc1oc(=O)sc1C
InChIInChI=1S/C5H6O2S/c1-3-4(2)8-5(6)7-3/h1-2H3
InChIKeyHFMGDMXANGCECA-UHFFFAOYSA-N
MW130.17 g/mol
LogP1.32
Rot. Bonds

About 4,5-dimethyl-1,3-oxathiol-2-one

4,5-dimethyl-1,3-oxathiol-2-one (PubChem CID 59022233) has the molecular formula C5H6O2S and a molecular weight of 130.17 g/mol. Its IUPAC name is 4,5-dimethyl-1,3-oxathiol-2-one.

Molecular Properties

Compound Name4,5-dimethyl-1,3-oxathiol-2-one
PubChem CID59022233
Molecular FormulaC5H6O2S
Molecular Weight130.17 g/mol
Exact Mass130.01
IUPAC Name4,5-dimethyl-1,3-oxathiol-2-one
SMILESCc1oc(=O)sc1C
InChIInChI=1S/C5H6O2S/c1-3-4(2)8-5(6)7-3/h1-2H3
InChIKeyHFMGDMXANGCECA-UHFFFAOYSA-N
XLogP1.32
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.17
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1,3-oxathiol-2-one?
The IUPAC name of 4,5-dimethyl-1,3-oxathiol-2-one (CID 59022233) is 4,5-dimethyl-1,3-oxathiol-2-one.
What is the SMILES notation for 4,5-dimethyl-1,3-oxathiol-2-one?
The canonical SMILES for 4,5-dimethyl-1,3-oxathiol-2-one is Cc1oc(=O)sc1C.
What is the InChIKey of 4,5-dimethyl-1,3-oxathiol-2-one?
The InChIKey is HFMGDMXANGCECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O2S/c1-3-4(2)8-5(6)7-3/h1-2H3.
What are the key properties of 4,5-dimethyl-1,3-oxathiol-2-one?
4,5-dimethyl-1,3-oxathiol-2-one has a molecular weight of 130.17 g/mol, XLogP of 1.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1,3-oxathiol-2-one is sourced from PubChem (CID 59022233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).