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

C5H8O2S — CID 74038076

IUPAC2,4-dimethyl-1,3-oxathiolan-5-one
SMILESCC1OC(=O)C(C)S1
InChIInChI=1S/C5H8O2S/c1-3-5(6)7-4(2)8-3/h3-4H,1-2H3
InChIKeyNFCVBGQKCXAEPW-UHFFFAOYSA-N
MW132.18 g/mol
LogP1.01
Rot. Bonds

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

2,4-dimethyl-1,3-oxathiolan-5-one (PubChem CID 74038076) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is 2,4-dimethyl-1,3-oxathiolan-5-one.

Molecular Properties

Compound Name2,4-dimethyl-1,3-oxathiolan-5-one
PubChem CID74038076
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Name2,4-dimethyl-1,3-oxathiolan-5-one
SMILESCC1OC(=O)C(C)S1
InChIInChI=1S/C5H8O2S/c1-3-5(6)7-4(2)8-3/h3-4H,1-2H3
InChIKeyNFCVBGQKCXAEPW-UHFFFAOYSA-N
XLogP1.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 3-(methylthio)propionate
CID 61592
3-(Methylthio)propyl acetate
CID 85519
Ethyl 1,3-dithiolane-2-carboxylate
CID 88551
Propanoic acid, 3-(butylthio)-, ethyl ester
CID 109982
Acetic acid, 2-(methylthio)-, butyl ester
CID 105572
(S)-Thiirane-2-carboxylic acid ethyl ester
CID 10419225
Acetic acid, (ethylthio)-, 2,3-dimercaptopropyl ester
CID 57545
Sulfonium, dimethyl-(3-ethoxy-3-oxopropyl)-, chloride
CID 3058933
Methyl 3-(ethylsulfanyl)propanoate
CID 240320
Ethyl 2-(methylthio)propionate
CID 3016224
Ethyl 2-methyl-2-(methylthio)propionate
CID 3016499
5-(Butylsulfanyl)oxolan-2-one
CID 57998446

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1,3-oxathiolan-5-one?
The IUPAC name of 2,4-dimethyl-1,3-oxathiolan-5-one (CID 74038076) is 2,4-dimethyl-1,3-oxathiolan-5-one.
What is the SMILES notation for 2,4-dimethyl-1,3-oxathiolan-5-one?
The canonical SMILES for 2,4-dimethyl-1,3-oxathiolan-5-one is CC1OC(=O)C(C)S1.
What is the InChIKey of 2,4-dimethyl-1,3-oxathiolan-5-one?
The InChIKey is NFCVBGQKCXAEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S/c1-3-5(6)7-4(2)8-3/h3-4H,1-2H3.
What are the key properties of 2,4-dimethyl-1,3-oxathiolan-5-one?
2,4-dimethyl-1,3-oxathiolan-5-one has a molecular weight of 132.18 g/mol, XLogP of 1.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1,3-oxathiolan-5-one is sourced from PubChem (CID 74038076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).