(Z)-3-(4-methylphenyl)sulfanyl-4-phenylbut-2-enenitrile

C17H15NS — CID 102321270

IUPAC(Z)-3-(4-methylphenyl)sulfanyl-4-phenylbut-2-enenitrile
SMILESCc1ccc(S/C(=C\C#N)Cc2ccccc2)cc1
InChIInChI=1S/C17H15NS/c1-14-7-9-16(10-8-14)19-17(11-12-18)13-15-5-3-2-4-6-15/h2-11H,13H2,1H3/b17-11-
InChIKeyLTYACALQDSRVAP-BOPFTXTBSA-N
MW265.38 g/mol
LogP4.74
Rot. Bonds4

About (Z)-3-(4-methylphenyl)sulfanyl-4-phenylbut-2-enenitrile

(Z)-3-(4-methylphenyl)sulfanyl-4-phenylbut-2-enenitrile (PubChem CID 102321270) has the molecular formula C17H15NS and a molecular weight of 265.38 g/mol. Its IUPAC name is (Z)-3-(4-methylphenyl)sulfanyl-4-phenylbut-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-methylphenyl)sulfanyl-4-phenylbut-2-enenitrile
PubChem CID102321270
Molecular FormulaC17H15NS
Molecular Weight265.38 g/mol
Exact Mass265.09
IUPAC Name(Z)-3-(4-methylphenyl)sulfanyl-4-phenylbut-2-enenitrile
SMILESCc1ccc(S/C(=C\C#N)Cc2ccccc2)cc1
InChIInChI=1S/C17H15NS/c1-14-7-9-16(10-8-14)19-17(11-12-18)13-15-5-3-2-4-6-15/h2-11H,13H2,1H3/b17-11-
InChIKeyLTYACALQDSRVAP-BOPFTXTBSA-N
XLogP4.74
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 54.74
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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Related Compounds

1-methyl-4-[(Z)-1-(4-methylphenyl)but-2-en-2-yl]sulfanylbenzene
CID 134934599
3,3-bis(phenylsulfanyl)prop-2-enenitrile
CID 14419382
(E)-3-phenylsulfanylbut-2-enenitrile
CID 12582531
benzylsulfanyl-(4-methylphenyl)sulfanylmethanethione
CID 11289291
N-[1-cyano-1-(4-methylphenyl)ethyl]-2-phenylacetamide
CID 62707555
1-benzylsulfanyl-4-methylbenzene
CID 10940369
1-[(1E)-3-benzylbuta-1,3-dienyl]-4-methylbenzene
CID 102460258
(E)-3-benzyl-4-(4-methylanilino)but-3-en-2-one
CID 6177150
2-(1-ethoxy-2-phenylethylidene)propanedinitrile
CID 11401590
1-methyl-4-(3-phenylprop-1-en-2-yl)benzene
CID 134964621
oxalonitrile;toluene;hydrobromide
CID 67898075
(E)-2-(4-methylphenyl)sulfanylhex-2-en-1-ol
CID 46177703

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-methylphenyl)sulfanyl-4-phenylbut-2-enenitrile?
The IUPAC name of (Z)-3-(4-methylphenyl)sulfanyl-4-phenylbut-2-enenitrile (CID 102321270) is (Z)-3-(4-methylphenyl)sulfanyl-4-phenylbut-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-methylphenyl)sulfanyl-4-phenylbut-2-enenitrile?
The canonical SMILES for (Z)-3-(4-methylphenyl)sulfanyl-4-phenylbut-2-enenitrile is Cc1ccc(S/C(=C\C#N)Cc2ccccc2)cc1.
What is the InChIKey of (Z)-3-(4-methylphenyl)sulfanyl-4-phenylbut-2-enenitrile?
The InChIKey is LTYACALQDSRVAP-BOPFTXTBSA-N. The full InChI is InChI=1S/C17H15NS/c1-14-7-9-16(10-8-14)19-17(11-12-18)13-15-5-3-2-4-6-15/h2-11H,13H2,1H3/b17-11-.
What are the key properties of (Z)-3-(4-methylphenyl)sulfanyl-4-phenylbut-2-enenitrile?
(Z)-3-(4-methylphenyl)sulfanyl-4-phenylbut-2-enenitrile has a molecular weight of 265.38 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-methylphenyl)sulfanyl-4-phenylbut-2-enenitrile is sourced from PubChem (CID 102321270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).