2-(2-chlorophenyl)-3-(4-phenylsulfanylphenyl)prop-2-enenitrile

C21H14ClNS — CID 3447888

IUPAC2-(2-chlorophenyl)-3-(4-phenylsulfanylphenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Sc2ccccc2)cc1)c1ccccc1Cl
InChIInChI=1S/C21H14ClNS/c22-21-9-5-4-8-20(21)17(15-23)14-16-10-12-19(13-11-16)24-18-6-2-1-3-7-18/h1-14H
InChIKeyDUINIHQLPVENKD-UHFFFAOYSA-N
MW347.87 g/mol
LogP6.56
Rot. Bonds4

About 2-(2-chlorophenyl)-3-(4-phenylsulfanylphenyl)prop-2-enenitrile

2-(2-chlorophenyl)-3-(4-phenylsulfanylphenyl)prop-2-enenitrile (PubChem CID 3447888) has the molecular formula C21H14ClNS and a molecular weight of 347.87 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-(4-phenylsulfanylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-(4-phenylsulfanylphenyl)prop-2-enenitrile
PubChem CID3447888
Molecular FormulaC21H14ClNS
Molecular Weight347.87 g/mol
Exact Mass347.05
IUPAC Name2-(2-chlorophenyl)-3-(4-phenylsulfanylphenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Sc2ccccc2)cc1)c1ccccc1Cl
InChIInChI=1S/C21H14ClNS/c22-21-9-5-4-8-20(21)17(15-23)14-16-10-12-19(13-11-16)24-18-6-2-1-3-7-18/h1-14H
InChIKeyDUINIHQLPVENKD-UHFFFAOYSA-N
XLogP6.56
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.87
LogP ≤ 56.56
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-(2-chlorophenyl)-3-(4-chlorophenyl)prop-2-enenitrile
CID 696764
2-(2-chlorophenyl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3434327
(Z)-3-(4-chlorophenyl)-2-naphthalen-1-ylprop-2-enenitrile
CID 6073171
(E)-3-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)prop-2-enenitrile
CID 51059850
(E)-2-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfanylphenyl]prop-2-enenitrile
CID 126249436
3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 3448531
2-(2-chlorophenyl)-3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 5156155
2-(2-fluorophenyl)-3-(4-phenylphenyl)prop-2-enenitrile
CID 5234959
2-(2-chlorophenyl)-3-(1H-indol-3-yl)prop-2-enenitrile
CID 3893073
2-(2-chlorophenyl)-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 5234257
3-[2-(4-chlorophenyl)sulfanylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 3997801
2-(2-chlorophenyl)-3-[4-(2,4-dinitrophenoxy)phenyl]prop-2-enenitrile
CID 4010781

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-(4-phenylsulfanylphenyl)prop-2-enenitrile?
The IUPAC name of 2-(2-chlorophenyl)-3-(4-phenylsulfanylphenyl)prop-2-enenitrile (CID 3447888) is 2-(2-chlorophenyl)-3-(4-phenylsulfanylphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(2-chlorophenyl)-3-(4-phenylsulfanylphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(2-chlorophenyl)-3-(4-phenylsulfanylphenyl)prop-2-enenitrile is N#CC(=Cc1ccc(Sc2ccccc2)cc1)c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-3-(4-phenylsulfanylphenyl)prop-2-enenitrile?
The InChIKey is DUINIHQLPVENKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNS/c22-21-9-5-4-8-20(21)17(15-23)14-16-10-12-19(13-11-16)24-18-6-2-1-3-7-18/h1-14H.
What are the key properties of 2-(2-chlorophenyl)-3-(4-phenylsulfanylphenyl)prop-2-enenitrile?
2-(2-chlorophenyl)-3-(4-phenylsulfanylphenyl)prop-2-enenitrile has a molecular weight of 347.87 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-(4-phenylsulfanylphenyl)prop-2-enenitrile is sourced from PubChem (CID 3447888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).