S-(4-chlorosulfonylbutyl) ethanethioate

C6H11ClO3S2 — CID 55279687

IUPACS-(4-chlorosulfonylbutyl) ethanethioate
SMILESCC(=O)SCCCCS(=O)(=O)Cl
InChIInChI=1S/C6H11ClO3S2/c1-6(8)11-4-2-3-5-12(7,9)10/h2-5H2,1H3
InChIKeyXIDMEGISHWOPDF-UHFFFAOYSA-N
MW230.74 g/mol
LogP1.61
Rot. Bonds5

About S-(4-chlorosulfonylbutyl) ethanethioate

S-(4-chlorosulfonylbutyl) ethanethioate (PubChem CID 55279687) has the molecular formula C6H11ClO3S2 and a molecular weight of 230.74 g/mol. Its IUPAC name is S-(4-chlorosulfonylbutyl) ethanethioate.

Molecular Properties

Compound NameS-(4-chlorosulfonylbutyl) ethanethioate
PubChem CID55279687
Molecular FormulaC6H11ClO3S2
Molecular Weight230.74 g/mol
Exact Mass229.98
IUPAC NameS-(4-chlorosulfonylbutyl) ethanethioate
SMILESCC(=O)SCCCCS(=O)(=O)Cl
InChIInChI=1S/C6H11ClO3S2/c1-6(8)11-4-2-3-5-12(7,9)10/h2-5H2,1H3
InChIKeyXIDMEGISHWOPDF-UHFFFAOYSA-N
XLogP1.61
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.74
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(4-chlorosulfonylbutyl) ethanethioate?
The IUPAC name of S-(4-chlorosulfonylbutyl) ethanethioate (CID 55279687) is S-(4-chlorosulfonylbutyl) ethanethioate.
What is the SMILES notation for S-(4-chlorosulfonylbutyl) ethanethioate?
The canonical SMILES for S-(4-chlorosulfonylbutyl) ethanethioate is CC(=O)SCCCCS(=O)(=O)Cl.
What is the InChIKey of S-(4-chlorosulfonylbutyl) ethanethioate?
The InChIKey is XIDMEGISHWOPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO3S2/c1-6(8)11-4-2-3-5-12(7,9)10/h2-5H2,1H3.
What are the key properties of S-(4-chlorosulfonylbutyl) ethanethioate?
S-(4-chlorosulfonylbutyl) ethanethioate has a molecular weight of 230.74 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-chlorosulfonylbutyl) ethanethioate is sourced from PubChem (CID 55279687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).