S-(2-chlorosulfonylethyl) ethanethioate

C4H7ClO3S2 — CID 55279676

IUPACS-(2-chlorosulfonylethyl) ethanethioate
SMILESCC(=O)SCCS(=O)(=O)Cl
InChIInChI=1S/C4H7ClO3S2/c1-4(6)9-2-3-10(5,7)8/h2-3H2,1H3
InChIKeyQRTDDAOFJRPALT-UHFFFAOYSA-N
MW202.68 g/mol
LogP0.83
Rot. Bonds3

About S-(2-chlorosulfonylethyl) ethanethioate

S-(2-chlorosulfonylethyl) ethanethioate (PubChem CID 55279676) has the molecular formula C4H7ClO3S2 and a molecular weight of 202.68 g/mol. Its IUPAC name is S-(2-chlorosulfonylethyl) ethanethioate.

Molecular Properties

Compound NameS-(2-chlorosulfonylethyl) ethanethioate
PubChem CID55279676
Molecular FormulaC4H7ClO3S2
Molecular Weight202.68 g/mol
Exact Mass201.95
IUPAC NameS-(2-chlorosulfonylethyl) ethanethioate
SMILESCC(=O)SCCS(=O)(=O)Cl
InChIInChI=1S/C4H7ClO3S2/c1-4(6)9-2-3-10(5,7)8/h2-3H2,1H3
InChIKeyQRTDDAOFJRPALT-UHFFFAOYSA-N
XLogP0.83
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.68
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-(3-methylsulfonylpropyl) ethanethioate
CID 88094414
S-ethyl 2-methylsulfinylethanethioate
CID 14787089
S-ethyl 2-methylsulfonylethanethioate
CID 15834330
S-ethyl 2-methylsulfanyl-2-methylsulfonylethanethioate
CID 15834333
S-ethyl 2-ethylsulfonylethanethioate
CID 101095647
1-Acetylthio-2-methylsulfonylethane
CID 13502056
2-(Methylcarbonylthio)-1-(methylsulfinyl)ethane
CID 20229376
S-(4-methylsulfonylbutyl) ethanethioate
CID 20657392
1-Ethylsulfonylethanone
CID 22268884
2-Acetylthioethanesulfonic Acid Sodium Salt
CID 23662736
S-(1-methylsulfonylethyl) ethanethioate
CID 88690896
1-Propan-2-ylsulfonylethanone
CID 90191214

Frequently Asked Questions

What is the IUPAC name of S-(2-chlorosulfonylethyl) ethanethioate?
The IUPAC name of S-(2-chlorosulfonylethyl) ethanethioate (CID 55279676) is S-(2-chlorosulfonylethyl) ethanethioate.
What is the SMILES notation for S-(2-chlorosulfonylethyl) ethanethioate?
The canonical SMILES for S-(2-chlorosulfonylethyl) ethanethioate is CC(=O)SCCS(=O)(=O)Cl.
What is the InChIKey of S-(2-chlorosulfonylethyl) ethanethioate?
The InChIKey is QRTDDAOFJRPALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClO3S2/c1-4(6)9-2-3-10(5,7)8/h2-3H2,1H3.
What are the key properties of S-(2-chlorosulfonylethyl) ethanethioate?
S-(2-chlorosulfonylethyl) ethanethioate has a molecular weight of 202.68 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-chlorosulfonylethyl) ethanethioate is sourced from PubChem (CID 55279676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).