[(E)-2,3-dichloroprop-2-enyl] thiocyanate

C4H3Cl2NS — CID 5468116

IUPAC[(E)-2,3-dichloroprop-2-enyl] thiocyanate
SMILESN#CSC/C(Cl)=C\Cl
InChIInChI=1S/C4H3Cl2NS/c5-1-4(6)2-8-3-7/h1H,2H2/b4-1+
InChIKeyJCTDRDLCLPFQSF-DAFODLJHSA-N
MW168.05 g/mol
LogP2.52
Rot. Bonds2

About [(E)-2,3-dichloroprop-2-enyl] thiocyanate

[(E)-2,3-dichloroprop-2-enyl] thiocyanate (PubChem CID 5468116) has the molecular formula C4H3Cl2NS and a molecular weight of 168.05 g/mol. Its IUPAC name is [(E)-2,3-dichloroprop-2-enyl] thiocyanate.

Molecular Properties

Compound Name[(E)-2,3-dichloroprop-2-enyl] thiocyanate
PubChem CID5468116
Molecular FormulaC4H3Cl2NS
Molecular Weight168.05 g/mol
Exact Mass166.94
IUPAC Name[(E)-2,3-dichloroprop-2-enyl] thiocyanate
SMILESN#CSC/C(Cl)=C\Cl
InChIInChI=1S/C4H3Cl2NS/c5-1-4(6)2-8-3-7/h1H,2H2/b4-1+
InChIKeyJCTDRDLCLPFQSF-DAFODLJHSA-N
XLogP2.52
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.05
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-2,3-dichloroprop-2-enyl] thiocyanate?
The IUPAC name of [(E)-2,3-dichloroprop-2-enyl] thiocyanate (CID 5468116) is [(E)-2,3-dichloroprop-2-enyl] thiocyanate.
What is the SMILES notation for [(E)-2,3-dichloroprop-2-enyl] thiocyanate?
The canonical SMILES for [(E)-2,3-dichloroprop-2-enyl] thiocyanate is N#CSC/C(Cl)=C\Cl.
What is the InChIKey of [(E)-2,3-dichloroprop-2-enyl] thiocyanate?
The InChIKey is JCTDRDLCLPFQSF-DAFODLJHSA-N. The full InChI is InChI=1S/C4H3Cl2NS/c5-1-4(6)2-8-3-7/h1H,2H2/b4-1+.
What are the key properties of [(E)-2,3-dichloroprop-2-enyl] thiocyanate?
[(E)-2,3-dichloroprop-2-enyl] thiocyanate has a molecular weight of 168.05 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2,3-dichloroprop-2-enyl] thiocyanate is sourced from PubChem (CID 5468116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).