1-chloroprop-2-enyl thiocyanate

C4H4ClNS — CID 18784322

IUPAC1-chloroprop-2-enyl thiocyanate
SMILESC=CC(Cl)SC#N
InChIInChI=1S/C4H4ClNS/c1-2-4(5)7-3-6/h2,4H,1H2
InChIKeyGSLNBPXSNQKLKJ-UHFFFAOYSA-N
MW133.60 g/mol
LogP1.95
Rot. Bonds2

About 1-chloroprop-2-enyl thiocyanate

1-chloroprop-2-enyl thiocyanate (PubChem CID 18784322) has the molecular formula C4H4ClNS and a molecular weight of 133.60 g/mol. Its IUPAC name is 1-chloroprop-2-enyl thiocyanate.

Molecular Properties

Compound Name1-chloroprop-2-enyl thiocyanate
PubChem CID18784322
Molecular FormulaC4H4ClNS
Molecular Weight133.60 g/mol
Exact Mass132.98
IUPAC Name1-chloroprop-2-enyl thiocyanate
SMILESC=CC(Cl)SC#N
InChIInChI=1S/C4H4ClNS/c1-2-4(5)7-3-6/h2,4H,1H2
InChIKeyGSLNBPXSNQKLKJ-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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloroprop-2-enyl thiocyanate?
The IUPAC name of 1-chloroprop-2-enyl thiocyanate (CID 18784322) is 1-chloroprop-2-enyl thiocyanate.
What is the SMILES notation for 1-chloroprop-2-enyl thiocyanate?
The canonical SMILES for 1-chloroprop-2-enyl thiocyanate is C=CC(Cl)SC#N.
What is the InChIKey of 1-chloroprop-2-enyl thiocyanate?
The InChIKey is GSLNBPXSNQKLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClNS/c1-2-4(5)7-3-6/h2,4H,1H2.
What are the key properties of 1-chloroprop-2-enyl thiocyanate?
1-chloroprop-2-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 1-chloroprop-2-enyl thiocyanate is sourced from PubChem (CID 18784322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).