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

C6H10O2S — CID 86010435

IUPAC4,5,5-trimethyl-1,3-oxathiolan-2-one
SMILESCC1SC(=O)OC1(C)C
InChIInChI=1S/C6H10O2S/c1-4-6(2,3)8-5(7)9-4/h4H,1-3H3
InChIKeyCBVIWCYYRZENCQ-UHFFFAOYSA-N
MW146.21 g/mol
LogP2.04
Rot. Bonds

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

4,5,5-trimethyl-1,3-oxathiolan-2-one (PubChem CID 86010435) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is 4,5,5-trimethyl-1,3-oxathiolan-2-one.

Molecular Properties

Compound Name4,5,5-trimethyl-1,3-oxathiolan-2-one
PubChem CID86010435
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Name4,5,5-trimethyl-1,3-oxathiolan-2-one
SMILESCC1SC(=O)OC1(C)C
InChIInChI=1S/C6H10O2S/c1-4-6(2,3)8-5(7)9-4/h4H,1-3H3
InChIKeyCBVIWCYYRZENCQ-UHFFFAOYSA-N
XLogP2.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 52.04
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

4,5,5-trifluoro-1,3-oxathiolan-2-one
CID 59128181
(1R)-1,6,6-trimethyl-2-oxabicyclo[3.2.1]octan-3-one
CID 71394104
5,5-dimethyl-1,3-oxathiolan-2-one
CID 11344039
4,4-dimethyl-1,2,3,3a,7,7a-hexahydropyrano[3,4-c]pyrrol-6-one
CID 130057017
(4S,5R)-5-hydroxy-4,6,6-trimethyloxan-2-one
CID 13412067
5,6,6-trimethyloxan-2-one
CID 20872380
4-hydroxy-3,5,6,6-tetramethyloxan-2-one
CID 130150783
(5R)-5-methoxy-6,6-dimethyloxan-2-one
CID 101461458
5-methoxy-6,6-dimethyloxan-2-one
CID 153365185
2,4-dimethyl-5-oxo-1,3-oxathiolane-2-carboxylic acid
CID 23262139
methyl (2R,3R,4R)-5-(hydroxymethyl)-2,3,4-trimethyl-6-oxooxane-2-carboxylate
CID 10751921
4,5,5,6,6-pentamethyloxan-2-one
CID 134335471

Frequently Asked Questions

What is the IUPAC name of 4,5,5-trimethyl-1,3-oxathiolan-2-one?
The IUPAC name of 4,5,5-trimethyl-1,3-oxathiolan-2-one (CID 86010435) is 4,5,5-trimethyl-1,3-oxathiolan-2-one.
What is the SMILES notation for 4,5,5-trimethyl-1,3-oxathiolan-2-one?
The canonical SMILES for 4,5,5-trimethyl-1,3-oxathiolan-2-one is CC1SC(=O)OC1(C)C.
What is the InChIKey of 4,5,5-trimethyl-1,3-oxathiolan-2-one?
The InChIKey is CBVIWCYYRZENCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c1-4-6(2,3)8-5(7)9-4/h4H,1-3H3.
What are the key properties of 4,5,5-trimethyl-1,3-oxathiolan-2-one?
4,5,5-trimethyl-1,3-oxathiolan-2-one has a molecular weight of 146.21 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trimethyl-1,3-oxathiolan-2-one is sourced from PubChem (CID 86010435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).