3-chloroprop-1-enyl thiocyanate

C4H4ClNS — CID 54571793

IUPAC3-chloroprop-1-enyl thiocyanate
SMILESN#CSC=CCCl
InChIInChI=1S/C4H4ClNS/c5-2-1-3-7-4-6/h1,3H,2H2
InChIKeyZXVAPIUWGJPUOJ-UHFFFAOYSA-N
MW133.60 g/mol
LogP1.95
Rot. Bonds2

About 3-chloroprop-1-enyl thiocyanate

3-chloroprop-1-enyl thiocyanate (PubChem CID 54571793) has the molecular formula C4H4ClNS and a molecular weight of 133.60 g/mol. Its IUPAC name is 3-chloroprop-1-enyl thiocyanate.

Molecular Properties

Compound Name3-chloroprop-1-enyl thiocyanate
PubChem CID54571793
Molecular FormulaC4H4ClNS
Molecular Weight133.60 g/mol
Exact Mass132.98
IUPAC Name3-chloroprop-1-enyl thiocyanate
SMILESN#CSC=CCCl
InChIInChI=1S/C4H4ClNS/c5-2-1-3-7-4-6/h1,3H,2H2
InChIKeyZXVAPIUWGJPUOJ-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloroprop-1-enyl thiocyanate?
The IUPAC name of 3-chloroprop-1-enyl thiocyanate (CID 54571793) is 3-chloroprop-1-enyl thiocyanate.
What is the SMILES notation for 3-chloroprop-1-enyl thiocyanate?
The canonical SMILES for 3-chloroprop-1-enyl thiocyanate is N#CSC=CCCl.
What is the InChIKey of 3-chloroprop-1-enyl thiocyanate?
The InChIKey is ZXVAPIUWGJPUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClNS/c5-2-1-3-7-4-6/h1,3H,2H2.
What are the key properties of 3-chloroprop-1-enyl thiocyanate?
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 3-chloroprop-1-enyl thiocyanate is sourced from PubChem (CID 54571793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).