[(E)-3-chloroprop-1-enyl] thiocyanate

C4H4ClNS — CID 139720216

IUPAC[(E)-3-chloroprop-1-enyl] thiocyanate
SMILESN#CS/C=C/CCl
InChIInChI=1S/C4H4ClNS/c5-2-1-3-7-4-6/h1,3H,2H2/b3-1+
InChIKeyZXVAPIUWGJPUOJ-HNQUOIGGSA-N
MW133.60 g/mol
LogP1.95
Rot. Bonds2

About [(E)-3-chloroprop-1-enyl] thiocyanate

[(E)-3-chloroprop-1-enyl] thiocyanate (PubChem CID 139720216) has the molecular formula C4H4ClNS and a molecular weight of 133.60 g/mol. Its IUPAC name is [(E)-3-chloroprop-1-enyl] thiocyanate.

Molecular Properties

Compound Name[(E)-3-chloroprop-1-enyl] thiocyanate
PubChem CID139720216
Molecular FormulaC4H4ClNS
Molecular Weight133.60 g/mol
Exact Mass132.98
IUPAC Name[(E)-3-chloroprop-1-enyl] thiocyanate
SMILESN#CS/C=C/CCl
InChIInChI=1S/C4H4ClNS/c5-2-1-3-7-4-6/h1,3H,2H2/b3-1+
InChIKeyZXVAPIUWGJPUOJ-HNQUOIGGSA-N
XLogP1.95
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.60
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze [(E)-3-chloroprop-1-enyl] thiocyanate 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 [(E)-3-chloroprop-1-enyl] thiocyanate?
The IUPAC name of [(E)-3-chloroprop-1-enyl] thiocyanate (CID 139720216) is [(E)-3-chloroprop-1-enyl] thiocyanate.
What is the SMILES notation for [(E)-3-chloroprop-1-enyl] thiocyanate?
The canonical SMILES for [(E)-3-chloroprop-1-enyl] thiocyanate is N#CS/C=C/CCl.
What is the InChIKey of [(E)-3-chloroprop-1-enyl] thiocyanate?
The InChIKey is ZXVAPIUWGJPUOJ-HNQUOIGGSA-N. The full InChI is InChI=1S/C4H4ClNS/c5-2-1-3-7-4-6/h1,3H,2H2/b3-1+.
What are the key properties of [(E)-3-chloroprop-1-enyl] thiocyanate?
[(E)-3-chloroprop-1-enyl] thiocyanate has a molecular weight of 133.60 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-chloroprop-1-enyl] thiocyanate is sourced from PubChem (CID 139720216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).