1-[(1R,2R)-1-oxo-2-propyl-1,3-dithiolan-2-yl]ethanone

C8H14O2S2 — CID 11117232

IUPAC1-[(1R,2R)-1-oxo-2-propyl-1,3-dithiolan-2-yl]ethanone
SMILESCCC[C@@]1(C(C)=O)SCC[S@]1=O
InChIInChI=1S/C8H14O2S2/c1-3-4-8(7(2)9)11-5-6-12(8)10/h3-6H2,1-2H3/t8-,12-/m1/s1
InChIKeyQFCRECQJGHFKHK-PRHODGIISA-N
MW206.33 g/mol
LogP1.57
Rot. Bonds3

About 1-[(1R,2R)-1-oxo-2-propyl-1,3-dithiolan-2-yl]ethanone

1-[(1R,2R)-1-oxo-2-propyl-1,3-dithiolan-2-yl]ethanone (PubChem CID 11117232) has the molecular formula C8H14O2S2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 1-[(1R,2R)-1-oxo-2-propyl-1,3-dithiolan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2R)-1-oxo-2-propyl-1,3-dithiolan-2-yl]ethanone
PubChem CID11117232
Molecular FormulaC8H14O2S2
Molecular Weight206.33 g/mol
Exact Mass206.04
IUPAC Name1-[(1R,2R)-1-oxo-2-propyl-1,3-dithiolan-2-yl]ethanone
SMILESCCC[C@@]1(C(C)=O)SCC[S@]1=O
InChIInChI=1S/C8H14O2S2/c1-3-4-8(7(2)9)11-5-6-12(8)10/h3-6H2,1-2H3/t8-,12-/m1/s1
InChIKeyQFCRECQJGHFKHK-PRHODGIISA-N
XLogP1.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,2R)-1-oxo-2-propyl-1,3-dithiolan-2-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-(2-Propyl-[1,3]dithiolan-2-yl)-ethanone
CID 10921336
1-(2-Ethyl-1,3-dithiolan-2-yl)propan-1-one
CID 15732771
1-[(1R,2R)-2-methyl-1-oxo-1,3-dithiolan-2-yl]ethanone
CID 10932015
(2S)-2-methylsulfanyl-2-[(S)-methylsulfinyl]cyclopentan-1-one
CID 11367539
1-(2-Methyl-1,3-dithiolan-2-yl)-1-butanone
CID 12296893
5-(1,3-Dithiolan-2-yl)pentan-2-one
CID 13587242
1-[(1S,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one
CID 14710453
1-(2-Ethyl-1-oxo-1,3-dithian-2-yl)ethanone
CID 14736520
1-[(2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one
CID 14943541
1-[(2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one
CID 14943542
1-(2-Methyl-1-oxo-1,3-dithiolan-2-yl)propan-1-one
CID 85740882
1-(2-Ethyl-1-oxo-1,3-dithiolan-2-yl)ethanone
CID 85740888

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-1-oxo-2-propyl-1,3-dithiolan-2-yl]ethanone?
The IUPAC name of 1-[(1R,2R)-1-oxo-2-propyl-1,3-dithiolan-2-yl]ethanone (CID 11117232) is 1-[(1R,2R)-1-oxo-2-propyl-1,3-dithiolan-2-yl]ethanone.
What is the SMILES notation for 1-[(1R,2R)-1-oxo-2-propyl-1,3-dithiolan-2-yl]ethanone?
The canonical SMILES for 1-[(1R,2R)-1-oxo-2-propyl-1,3-dithiolan-2-yl]ethanone is CCC[C@@]1(C(C)=O)SCC[S@]1=O.
What is the InChIKey of 1-[(1R,2R)-1-oxo-2-propyl-1,3-dithiolan-2-yl]ethanone?
The InChIKey is QFCRECQJGHFKHK-PRHODGIISA-N. The full InChI is InChI=1S/C8H14O2S2/c1-3-4-8(7(2)9)11-5-6-12(8)10/h3-6H2,1-2H3/t8-,12-/m1/s1.
What are the key properties of 1-[(1R,2R)-1-oxo-2-propyl-1,3-dithiolan-2-yl]ethanone?
1-[(1R,2R)-1-oxo-2-propyl-1,3-dithiolan-2-yl]ethanone has a molecular weight of 206.33 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-1-oxo-2-propyl-1,3-dithiolan-2-yl]ethanone is sourced from PubChem (CID 11117232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).