1-chlorobutyl ethylsulfanylformate

C7H13ClO2S — CID 86034908

IUPAC1-chlorobutyl ethylsulfanylformate
SMILESCCCC(Cl)OC(=O)SCC
InChIInChI=1S/C7H13ClO2S/c1-3-5-6(8)10-7(9)11-4-2/h6H,3-5H2,1-2H3
InChIKeyCKUFVSFVMIROIQ-UHFFFAOYSA-N
MW196.70 g/mol
LogP3.24
Rot. Bonds4

About 1-chlorobutyl ethylsulfanylformate

1-chlorobutyl ethylsulfanylformate (PubChem CID 86034908) has the molecular formula C7H13ClO2S and a molecular weight of 196.70 g/mol. Its IUPAC name is 1-chlorobutyl ethylsulfanylformate.

Molecular Properties

Compound Name1-chlorobutyl ethylsulfanylformate
PubChem CID86034908
Molecular FormulaC7H13ClO2S
Molecular Weight196.70 g/mol
Exact Mass196.03
IUPAC Name1-chlorobutyl ethylsulfanylformate
SMILESCCCC(Cl)OC(=O)SCC
InChIInChI=1S/C7H13ClO2S/c1-3-5-6(8)10-7(9)11-4-2/h6H,3-5H2,1-2H3
InChIKeyCKUFVSFVMIROIQ-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.70
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-chlorobutyl ethylsulfanylformate 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 1-chlorobutyl ethylsulfanylformate?
The IUPAC name of 1-chlorobutyl ethylsulfanylformate (CID 86034908) is 1-chlorobutyl ethylsulfanylformate.
What is the SMILES notation for 1-chlorobutyl ethylsulfanylformate?
The canonical SMILES for 1-chlorobutyl ethylsulfanylformate is CCCC(Cl)OC(=O)SCC.
What is the InChIKey of 1-chlorobutyl ethylsulfanylformate?
The InChIKey is CKUFVSFVMIROIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO2S/c1-3-5-6(8)10-7(9)11-4-2/h6H,3-5H2,1-2H3.
What are the key properties of 1-chlorobutyl ethylsulfanylformate?
1-chlorobutyl ethylsulfanylformate has a molecular weight of 196.70 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorobutyl ethylsulfanylformate is sourced from PubChem (CID 86034908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).