[(E)-3-chloroprop-2-enyl] thiocyanate

C4H4ClNS — CID 6391021

IUPAC[(E)-3-chloroprop-2-enyl] thiocyanate
SMILESN#CSC/C=C/Cl
InChIInChI=1S/C4H4ClNS/c5-2-1-3-7-4-6/h1-2H,3H2/b2-1+
InChIKeyKLFSZAVVJVHPTD-OWOJBTEDSA-N
MW133.60 g/mol
LogP1.95
Rot. Bonds2

About [(E)-3-chloroprop-2-enyl] thiocyanate

[(E)-3-chloroprop-2-enyl] thiocyanate (PubChem CID 6391021) has the molecular formula C4H4ClNS and a molecular weight of 133.60 g/mol. Its IUPAC name is [(E)-3-chloroprop-2-enyl] thiocyanate.

Molecular Properties

Compound Name[(E)-3-chloroprop-2-enyl] thiocyanate
PubChem CID6391021
Molecular FormulaC4H4ClNS
Molecular Weight133.60 g/mol
Exact Mass132.98
IUPAC Name[(E)-3-chloroprop-2-enyl] thiocyanate
SMILESN#CSC/C=C/Cl
InChIInChI=1S/C4H4ClNS/c5-2-1-3-7-4-6/h1-2H,3H2/b2-1+
InChIKeyKLFSZAVVJVHPTD-OWOJBTEDSA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

CID 379664
CID 379664
CID 13509608
CID 13509608
CID 99043
CID 99043
CID 18784322
CID 18784322
CID 22563699
CID 22563699
CID 54571793
CID 54571793
CID 75790705
CID 75790705
CID 118238535
CID 118238535
CID 139720216
CID 139720216
CID 5468115
CID 5468115
CID 5468116
CID 5468116
CID 6252179
CID 6252179

Frequently Asked Questions

What is the IUPAC name of [(E)-3-chloroprop-2-enyl] thiocyanate?
The IUPAC name of [(E)-3-chloroprop-2-enyl] thiocyanate (CID 6391021) is [(E)-3-chloroprop-2-enyl] thiocyanate.
What is the SMILES notation for [(E)-3-chloroprop-2-enyl] thiocyanate?
The canonical SMILES for [(E)-3-chloroprop-2-enyl] thiocyanate is N#CSC/C=C/Cl.
What is the InChIKey of [(E)-3-chloroprop-2-enyl] thiocyanate?
The InChIKey is KLFSZAVVJVHPTD-OWOJBTEDSA-N. The full InChI is InChI=1S/C4H4ClNS/c5-2-1-3-7-4-6/h1-2H,3H2/b2-1+.
What are the key properties of [(E)-3-chloroprop-2-enyl] thiocyanate?
[(E)-3-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 [(E)-3-chloroprop-2-enyl] thiocyanate is sourced from PubChem (CID 6391021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).