1-[(4S,5R)-5-butyl-2-oxo-1,3,2-dioxathiolan-4-yl]ethanone

C8H14O4S — CID 135036762

IUPAC1-[(4S,5R)-5-butyl-2-oxo-1,3,2-dioxathiolan-4-yl]ethanone
SMILESCCCC[C@H]1OS(=O)O[C@@H]1C(C)=O
InChIInChI=1S/C8H14O4S/c1-3-4-5-7-8(6(2)9)12-13(10)11-7/h7-8H,3-5H2,1-2H3/t7-,8-,13?/m1/s1
InChIKeyTYVQMJCNBPDEFD-QIHQSXPSSA-N
MW206.26 g/mol
LogP1.13
Rot. Bonds4

About 1-[(4S,5R)-5-butyl-2-oxo-1,3,2-dioxathiolan-4-yl]ethanone

1-[(4S,5R)-5-butyl-2-oxo-1,3,2-dioxathiolan-4-yl]ethanone (PubChem CID 135036762) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 1-[(4S,5R)-5-butyl-2-oxo-1,3,2-dioxathiolan-4-yl]ethanone.

Molecular Properties

Compound Name1-[(4S,5R)-5-butyl-2-oxo-1,3,2-dioxathiolan-4-yl]ethanone
PubChem CID135036762
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name1-[(4S,5R)-5-butyl-2-oxo-1,3,2-dioxathiolan-4-yl]ethanone
SMILESCCCC[C@H]1OS(=O)O[C@@H]1C(C)=O
InChIInChI=1S/C8H14O4S/c1-3-4-5-7-8(6(2)9)12-13(10)11-7/h7-8H,3-5H2,1-2H3/t7-,8-,13?/m1/s1
InChIKeyTYVQMJCNBPDEFD-QIHQSXPSSA-N
XLogP1.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4S,5R)-5-butyl-2-oxo-1,3,2-dioxathiolan-4-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2S,3R)-3-pentyloxiran-2-yl]ethanone
CID 15981538
1-[(2S,3R)-3-decyloxiran-2-yl]ethanone
CID 101212240
1-(3-propyloxiran-2-yl)ethanone
CID 11228807
(2S,3R)-3-pentyloxirane-2-carboxylic acid
CID 45084926
1-[(4R,5R)-5-acetyl-2-[(E)-hex-1-enyl]-1,3,2-dioxaborolan-4-yl]ethanone
CID 134890675
1-[(2S,3R)-3-pentyloxiran-2-yl]propan-1-one
CID 135060546
azane;2-[(2S,3S)-3-butyloxiran-2-yl]acetic acid
CID 174367225
(2R,3S)-2-butyl-3-propyloxirane
CID 13394975
dipropyl oxirane-2,3-dicarboxylate
CID 58624990
methyl (2R,3R)-3-octyloxirane-2-carboxylate
CID 134894079
1-[(2S,3R)-3-heptyloxiran-2-yl]-2,2-dimethylpropan-1-one
CID 87794847
2-butyl-3-undecyloxirane
CID 88518775

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-5-butyl-2-oxo-1,3,2-dioxathiolan-4-yl]ethanone?
The IUPAC name of 1-[(4S,5R)-5-butyl-2-oxo-1,3,2-dioxathiolan-4-yl]ethanone (CID 135036762) is 1-[(4S,5R)-5-butyl-2-oxo-1,3,2-dioxathiolan-4-yl]ethanone.
What is the SMILES notation for 1-[(4S,5R)-5-butyl-2-oxo-1,3,2-dioxathiolan-4-yl]ethanone?
The canonical SMILES for 1-[(4S,5R)-5-butyl-2-oxo-1,3,2-dioxathiolan-4-yl]ethanone is CCCC[C@H]1OS(=O)O[C@@H]1C(C)=O.
What is the InChIKey of 1-[(4S,5R)-5-butyl-2-oxo-1,3,2-dioxathiolan-4-yl]ethanone?
The InChIKey is TYVQMJCNBPDEFD-QIHQSXPSSA-N. The full InChI is InChI=1S/C8H14O4S/c1-3-4-5-7-8(6(2)9)12-13(10)11-7/h7-8H,3-5H2,1-2H3/t7-,8-,13?/m1/s1.
What are the key properties of 1-[(4S,5R)-5-butyl-2-oxo-1,3,2-dioxathiolan-4-yl]ethanone?
1-[(4S,5R)-5-butyl-2-oxo-1,3,2-dioxathiolan-4-yl]ethanone has a molecular weight of 206.26 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5R)-5-butyl-2-oxo-1,3,2-dioxathiolan-4-yl]ethanone is sourced from PubChem (CID 135036762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).