(Z)-3-benzylsulfanyl-2-phenylprop-2-enenitrile

C16H13NS — CID 10562715

IUPAC(Z)-3-benzylsulfanyl-2-phenylprop-2-enenitrile
SMILESN#C/C(=C\SCc1ccccc1)c1ccccc1
InChIInChI=1S/C16H13NS/c17-11-16(15-9-5-2-6-10-15)13-18-12-14-7-3-1-4-8-14/h1-10,13H,12H2/b16-13+
InChIKeyQPEZSGBWBWNBRE-DTQAZKPQSA-N
MW251.35 g/mol
LogP4.48
Rot. Bonds4

About (Z)-3-benzylsulfanyl-2-phenylprop-2-enenitrile

(Z)-3-benzylsulfanyl-2-phenylprop-2-enenitrile (PubChem CID 10562715) has the molecular formula C16H13NS and a molecular weight of 251.35 g/mol. Its IUPAC name is (Z)-3-benzylsulfanyl-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-benzylsulfanyl-2-phenylprop-2-enenitrile
PubChem CID10562715
Molecular FormulaC16H13NS
Molecular Weight251.35 g/mol
Exact Mass251.08
IUPAC Name(Z)-3-benzylsulfanyl-2-phenylprop-2-enenitrile
SMILESN#C/C(=C\SCc1ccccc1)c1ccccc1
InChIInChI=1S/C16H13NS/c17-11-16(15-9-5-2-6-10-15)13-18-12-14-7-3-1-4-8-14/h1-10,13H,12H2/b16-13+
InChIKeyQPEZSGBWBWNBRE-DTQAZKPQSA-N
XLogP4.48
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 ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-benzylsulfanyl-2-phenylprop-2-enenitrile?
The IUPAC name of (Z)-3-benzylsulfanyl-2-phenylprop-2-enenitrile (CID 10562715) is (Z)-3-benzylsulfanyl-2-phenylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-benzylsulfanyl-2-phenylprop-2-enenitrile?
The canonical SMILES for (Z)-3-benzylsulfanyl-2-phenylprop-2-enenitrile is N#C/C(=C\SCc1ccccc1)c1ccccc1.
What is the InChIKey of (Z)-3-benzylsulfanyl-2-phenylprop-2-enenitrile?
The InChIKey is QPEZSGBWBWNBRE-DTQAZKPQSA-N. The full InChI is InChI=1S/C16H13NS/c17-11-16(15-9-5-2-6-10-15)13-18-12-14-7-3-1-4-8-14/h1-10,13H,12H2/b16-13+.
What are the key properties of (Z)-3-benzylsulfanyl-2-phenylprop-2-enenitrile?
(Z)-3-benzylsulfanyl-2-phenylprop-2-enenitrile has a molecular weight of 251.35 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-benzylsulfanyl-2-phenylprop-2-enenitrile is sourced from PubChem (CID 10562715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).