S-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] 2-chloroethanethioate

C6H8Cl2O3S2 — CID 7138649

IUPACS-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] 2-chloroethanethioate
SMILESO=C(CCl)S[C@@H]1CS(=O)(=O)C[C@@H]1Cl
InChIInChI=1S/C6H8Cl2O3S2/c7-1-6(9)12-5-3-13(10,11)2-4(5)8/h4-5H,1-3H2/t4-,5+/m0/s1
InChIKeyJSNYGNFYQZDFHH-CRCLSJGQSA-N
MW263.17 g/mol
LogP0.89
Rot. Bonds2

About S-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] 2-chloroethanethioate

S-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] 2-chloroethanethioate (PubChem CID 7138649) has the molecular formula C6H8Cl2O3S2 and a molecular weight of 263.17 g/mol. Its IUPAC name is S-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] 2-chloroethanethioate.

Molecular Properties

Compound NameS-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] 2-chloroethanethioate
PubChem CID7138649
Molecular FormulaC6H8Cl2O3S2
Molecular Weight263.17 g/mol
Exact Mass261.93
IUPAC NameS-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] 2-chloroethanethioate
SMILESO=C(CCl)S[C@@H]1CS(=O)(=O)C[C@@H]1Cl
InChIInChI=1S/C6H8Cl2O3S2/c7-1-6(9)12-5-3-13(10,11)2-4(5)8/h4-5H,1-3H2/t4-,5+/m0/s1
InChIKeyJSNYGNFYQZDFHH-CRCLSJGQSA-N
XLogP0.89
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] 2-chloroethanethioate?
The IUPAC name of S-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] 2-chloroethanethioate (CID 7138649) is S-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] 2-chloroethanethioate.
What is the SMILES notation for S-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] 2-chloroethanethioate?
The canonical SMILES for S-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] 2-chloroethanethioate is O=C(CCl)S[C@@H]1CS(=O)(=O)C[C@@H]1Cl.
What is the InChIKey of S-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] 2-chloroethanethioate?
The InChIKey is JSNYGNFYQZDFHH-CRCLSJGQSA-N. The full InChI is InChI=1S/C6H8Cl2O3S2/c7-1-6(9)12-5-3-13(10,11)2-4(5)8/h4-5H,1-3H2/t4-,5+/m0/s1.
What are the key properties of S-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] 2-chloroethanethioate?
S-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] 2-chloroethanethioate has a molecular weight of 263.17 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] 2-chloroethanethioate is sourced from PubChem (CID 7138649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).