(E)-2-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfanylphenyl]prop-2-enenitrile

C22H16ClNS — CID 126249436

IUPAC(E)-2-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfanylphenyl]prop-2-enenitrile
SMILESCc1ccc(Sc2ccc(/C=C(/C#N)c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C22H16ClNS/c1-16-2-10-21(11-3-16)25-22-12-4-17(5-13-22)14-19(15-24)18-6-8-20(23)9-7-18/h2-14H,1H3/b19-14-
InChIKeyRDDKRPHMHZKGHL-RGEXLXHISA-N
MW361.90 g/mol
LogP6.86
Rot. Bonds4

About (E)-2-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfanylphenyl]prop-2-enenitrile

(E)-2-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfanylphenyl]prop-2-enenitrile (PubChem CID 126249436) has the molecular formula C22H16ClNS and a molecular weight of 361.90 g/mol. Its IUPAC name is (E)-2-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfanylphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfanylphenyl]prop-2-enenitrile
PubChem CID126249436
Molecular FormulaC22H16ClNS
Molecular Weight361.90 g/mol
Exact Mass361.07
IUPAC Name(E)-2-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfanylphenyl]prop-2-enenitrile
SMILESCc1ccc(Sc2ccc(/C=C(/C#N)c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C22H16ClNS/c1-16-2-10-21(11-3-16)25-22-12-4-17(5-13-22)14-19(15-24)18-6-8-20(23)9-7-18/h2-14H,1H3/b19-14-
InChIKeyRDDKRPHMHZKGHL-RGEXLXHISA-N
XLogP6.86
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.90
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis(4-chlorophenyl)prop-2-enenitrile
CID 19419
(E)-2-(4-chlorophenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 126361290
2-[4-[1-cyano-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile
CID 154730336
(Z)-3-(4-chlorophenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 132529295
2-(4-chlorophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 3286382
2-[4-[1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]-3-(4-methylphenyl)prop-2-enenitrile
CID 74007189
(Z)-2-(4-chlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile
CID 17272599
2-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
CID 912015
(Z)-3-[4-(diethylamino)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 91740452
2-(2-chlorophenyl)-3-(4-phenylsulfanylphenyl)prop-2-enenitrile
CID 3447888
(Z)-2-(4-chloro-2-fluorophenyl)-3-(4-chlorophenyl)prop-2-enenitrile
CID 167188628
(E)-2-(4-chlorophenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile
CID 2201191

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfanylphenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfanylphenyl]prop-2-enenitrile (CID 126249436) is (E)-2-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfanylphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfanylphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfanylphenyl]prop-2-enenitrile is Cc1ccc(Sc2ccc(/C=C(/C#N)c3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of (E)-2-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfanylphenyl]prop-2-enenitrile?
The InChIKey is RDDKRPHMHZKGHL-RGEXLXHISA-N. The full InChI is InChI=1S/C22H16ClNS/c1-16-2-10-21(11-3-16)25-22-12-4-17(5-13-22)14-19(15-24)18-6-8-20(23)9-7-18/h2-14H,1H3/b19-14-.
What are the key properties of (E)-2-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfanylphenyl]prop-2-enenitrile?
(E)-2-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfanylphenyl]prop-2-enenitrile has a molecular weight of 361.90 g/mol, XLogP of 6.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfanylphenyl]prop-2-enenitrile is sourced from PubChem (CID 126249436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).