[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] acetate

C6H9ClO4S — CID 6994876

IUPAC[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1CS(=O)(=O)C[C@H]1Cl
InChIInChI=1S/C6H9ClO4S/c1-4(8)11-6-3-12(9,10)2-5(6)7/h5-6H,2-3H2,1H3/t5-,6-/m1/s1
InChIKeyRTTWIOWKOBUYCF-PHDIDXHHSA-N
MW212.65 g/mol
LogP-0.05
Rot. Bonds1

About [(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] acetate

[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] acetate (PubChem CID 6994876) has the molecular formula C6H9ClO4S and a molecular weight of 212.65 g/mol. Its IUPAC name is [(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] acetate
PubChem CID6994876
Molecular FormulaC6H9ClO4S
Molecular Weight212.65 g/mol
Exact Mass211.99
IUPAC Name[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1CS(=O)(=O)C[C@H]1Cl
InChIInChI=1S/C6H9ClO4S/c1-4(8)11-6-3-12(9,10)2-5(6)7/h5-6H,2-3H2,1H3/t5-,6-/m1/s1
InChIKeyRTTWIOWKOBUYCF-PHDIDXHHSA-N
XLogP-0.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.65
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] acetate 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

[4-(4-acetyloxy-1,1-dioxothiolan-3-yl)sulfanyl-1,1-dioxothiolan-3-yl] acetate
CID 12571134
(4-chloro-1,1-dioxothiolan-3-yl) N-[6-[(4-chloro-1,1-dioxothiolan-3-yl)oxycarbonylamino]hexyl]carbamate
CID 3747571
[(3S,4S)-4-nitro-1,1-dioxothiolan-3-yl] acetate
CID 40531556
[(1R,2R)-2-chlorocyclobutyl] acetate
CID 54233991
[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl] hydrogen sulfate
CID 7567034
[(3S,4R)-4-carbonochloridoyloxy-1,1-dioxothiolan-3-yl] carbonochloridate
CID 98144247
[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl] 3-phenylpropanoate
CID 51417806
[(3S,5S)-4,5-diacetyloxyselenan-3-yl] acetate
CID 11738808
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
(3S,4S)-3-chloro-4-[(2S)-2,3-dichloropropoxy]thiolane 1,1-dioxide
CID 40549384
[(2S,3S,5R,6R)-2,3,4,5,6-pentachlorocyclohexyl] acetate
CID 101132735
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] acetate?
The IUPAC name of [(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] acetate (CID 6994876) is [(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] acetate.
What is the SMILES notation for [(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] acetate?
The canonical SMILES for [(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] acetate is CC(=O)O[C@@H]1CS(=O)(=O)C[C@H]1Cl.
What is the InChIKey of [(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] acetate?
The InChIKey is RTTWIOWKOBUYCF-PHDIDXHHSA-N. The full InChI is InChI=1S/C6H9ClO4S/c1-4(8)11-6-3-12(9,10)2-5(6)7/h5-6H,2-3H2,1H3/t5-,6-/m1/s1.
What are the key properties of [(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] acetate?
[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] acetate has a molecular weight of 212.65 g/mol, XLogP of -0.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] acetate is sourced from PubChem (CID 6994876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).