[(E)-3-(4-phenylphenyl)prop-2-enyl] thiocyanate

C16H13NS — CID 122191263

IUPAC[(E)-3-(4-phenylphenyl)prop-2-enyl] thiocyanate
SMILESN#CSC/C=C/c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H13NS/c17-13-18-12-4-5-14-8-10-16(11-9-14)15-6-2-1-3-7-15/h1-11H,12H2/b5-4+
InChIKeyRNHLSXRRPWYSQC-SNAWJCMRSA-N
MW251.35 g/mol
LogP4.58
Rot. Bonds4

About [(E)-3-(4-phenylphenyl)prop-2-enyl] thiocyanate

[(E)-3-(4-phenylphenyl)prop-2-enyl] thiocyanate (PubChem CID 122191263) has the molecular formula C16H13NS and a molecular weight of 251.35 g/mol. Its IUPAC name is [(E)-3-(4-phenylphenyl)prop-2-enyl] thiocyanate.

Molecular Properties

Compound Name[(E)-3-(4-phenylphenyl)prop-2-enyl] thiocyanate
PubChem CID122191263
Molecular FormulaC16H13NS
Molecular Weight251.35 g/mol
Exact Mass251.08
IUPAC Name[(E)-3-(4-phenylphenyl)prop-2-enyl] thiocyanate
SMILESN#CSC/C=C/c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H13NS/c17-13-18-12-4-5-14-8-10-16(11-9-14)15-6-2-1-3-7-15/h1-11H,12H2/b5-4+
InChIKeyRNHLSXRRPWYSQC-SNAWJCMRSA-N
XLogP4.58
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 54.58
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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Frequently Asked Questions

What is the IUPAC name of [(E)-3-(4-phenylphenyl)prop-2-enyl] thiocyanate?
The IUPAC name of [(E)-3-(4-phenylphenyl)prop-2-enyl] thiocyanate (CID 122191263) is [(E)-3-(4-phenylphenyl)prop-2-enyl] thiocyanate.
What is the SMILES notation for [(E)-3-(4-phenylphenyl)prop-2-enyl] thiocyanate?
The canonical SMILES for [(E)-3-(4-phenylphenyl)prop-2-enyl] thiocyanate is N#CSC/C=C/c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(E)-3-(4-phenylphenyl)prop-2-enyl] thiocyanate?
The InChIKey is RNHLSXRRPWYSQC-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H13NS/c17-13-18-12-4-5-14-8-10-16(11-9-14)15-6-2-1-3-7-15/h1-11H,12H2/b5-4+.
What are the key properties of [(E)-3-(4-phenylphenyl)prop-2-enyl] thiocyanate?
[(E)-3-(4-phenylphenyl)prop-2-enyl] thiocyanate has a molecular weight of 251.35 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(4-phenylphenyl)prop-2-enyl] thiocyanate is sourced from PubChem (CID 122191263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).