butyl thiohypochlorite

C4H9ClS — CID 10855449

IUPACbutyl thiohypochlorite
SMILESCCCCSCl
InChIInChI=1S/C4H9ClS/c1-2-3-4-6-5/h2-4H2,1H3
InChIKeyUJXBZCDDWHNWNG-UHFFFAOYSA-N
MW124.64 g/mol
LogP2.67
Rot. Bonds3

About butyl thiohypochlorite

butyl thiohypochlorite (PubChem CID 10855449) has the molecular formula C4H9ClS and a molecular weight of 124.64 g/mol. Its IUPAC name is butyl thiohypochlorite.

Molecular Properties

Compound Namebutyl thiohypochlorite
PubChem CID10855449
Molecular FormulaC4H9ClS
Molecular Weight124.64 g/mol
Exact Mass124.01
IUPAC Namebutyl thiohypochlorite
SMILESCCCCSCl
InChIInChI=1S/C4H9ClS/c1-2-3-4-6-5/h2-4H2,1H3
InChIKeyUJXBZCDDWHNWNG-UHFFFAOYSA-N
XLogP2.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.64
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze butyl thiohypochlorite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl thiohypochlorite?
The IUPAC name of butyl thiohypochlorite (CID 10855449) is butyl thiohypochlorite.
What is the SMILES notation for butyl thiohypochlorite?
The canonical SMILES for butyl thiohypochlorite is CCCCSCl.
What is the InChIKey of butyl thiohypochlorite?
The InChIKey is UJXBZCDDWHNWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9ClS/c1-2-3-4-6-5/h2-4H2,1H3.
What are the key properties of butyl thiohypochlorite?
butyl thiohypochlorite has a molecular weight of 124.64 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl thiohypochlorite is sourced from PubChem (CID 10855449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).