1-[(2S)-2-ethyl-1,1-dioxido-1,3-dithiolan-2-yl]ethanone

C7H12O3S2-2 — CID 45094886

IUPAC1-[(2S)-2-ethyl-1,1-dioxido-1,3-dithiolan-2-yl]ethanone
SMILESCC[C@]1(C(C)=O)SCCS1([O-])[O-]
InChIInChI=1S/C7H14O3S2/c1-3-7(6(2)8)11-4-5-12(7,9)10/h9-10H,3-5H2,1-2H3/p-2/t7-/m0/s1
InChIKeyIXRLNDNQBBEBBJ-ZETCQYMHSA-L
MW208.30 g/mol
LogP1.49
Rot. Bonds2

About 1-[(2S)-2-ethyl-1,1-dioxido-1,3-dithiolan-2-yl]ethanone

1-[(2S)-2-ethyl-1,1-dioxido-1,3-dithiolan-2-yl]ethanone (PubChem CID 45094886) has the molecular formula C7H12O3S2-2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-[(2S)-2-ethyl-1,1-dioxido-1,3-dithiolan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-ethyl-1,1-dioxido-1,3-dithiolan-2-yl]ethanone
PubChem CID45094886
Molecular FormulaC7H12O3S2-2
Molecular Weight208.30 g/mol
Exact Mass208.02
IUPAC Name1-[(2S)-2-ethyl-1,1-dioxido-1,3-dithiolan-2-yl]ethanone
SMILESCC[C@]1(C(C)=O)SCCS1([O-])[O-]
InChIInChI=1S/C7H14O3S2/c1-3-7(6(2)8)11-4-5-12(7,9)10/h9-10H,3-5H2,1-2H3/p-2/t7-/m0/s1
InChIKeyIXRLNDNQBBEBBJ-ZETCQYMHSA-L
XLogP1.49
TPSA63.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-2-ethyl-1,1-dioxido-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-ethyl-1,3-dithiolan-2-yl)propan-2-one
CID 14111946
1-(2,2-diethyl-1,3-thiazolidin-3-yl)ethanone
CID 110192132
1-(2-propyl-1,3-dithiolan-2-yl)ethanone
CID 10921336
2-propyl-1,3-oxathiolane-2-carboxylic acid
CID 174267361
1,2-diethylcyclohexane-1,2-dicarboxylate
CID 58183367
(2R)-2-ethyl-2-methylthiane
CID 170599361
1-[(1R,2R)-1-oxo-2-propyl-1,3-dithiolan-2-yl]ethanone
CID 11117232
2-ethyl-1,4-dithiane-2-carboxylic acid
CID 70068287
(2R)-2-bromo-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one
CID 10913566
thiane;acetate
CID 18790032
propanoate;tin(4+)
CID 167712674
phosphanylphosphanium acetate
CID 162334335

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-ethyl-1,1-dioxido-1,3-dithiolan-2-yl]ethanone?
The IUPAC name of 1-[(2S)-2-ethyl-1,1-dioxido-1,3-dithiolan-2-yl]ethanone (CID 45094886) is 1-[(2S)-2-ethyl-1,1-dioxido-1,3-dithiolan-2-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-ethyl-1,1-dioxido-1,3-dithiolan-2-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-ethyl-1,1-dioxido-1,3-dithiolan-2-yl]ethanone is CC[C@]1(C(C)=O)SCCS1([O-])[O-].
What is the InChIKey of 1-[(2S)-2-ethyl-1,1-dioxido-1,3-dithiolan-2-yl]ethanone?
The InChIKey is IXRLNDNQBBEBBJ-ZETCQYMHSA-L. The full InChI is InChI=1S/C7H14O3S2/c1-3-7(6(2)8)11-4-5-12(7,9)10/h9-10H,3-5H2,1-2H3/p-2/t7-/m0/s1.
What are the key properties of 1-[(2S)-2-ethyl-1,1-dioxido-1,3-dithiolan-2-yl]ethanone?
1-[(2S)-2-ethyl-1,1-dioxido-1,3-dithiolan-2-yl]ethanone has a molecular weight of 208.30 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-ethyl-1,1-dioxido-1,3-dithiolan-2-yl]ethanone is sourced from PubChem (CID 45094886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).