3-chloro-3-(2-methylsulfanylphenyl)-2-phenylprop-2-enenitrile

C16H12ClNS — CID 79217106

IUPAC3-chloro-3-(2-methylsulfanylphenyl)-2-phenylprop-2-enenitrile
SMILESCSc1ccccc1C(Cl)=C(C#N)c1ccccc1
InChIInChI=1S/C16H12ClNS/c1-19-15-10-6-5-9-13(15)16(17)14(11-18)12-7-3-2-4-8-12/h2-10H,1H3
InChIKeySSCIIXCTANQQPS-UHFFFAOYSA-N
MW285.80 g/mol
LogP5.04
Rot. Bonds3

About 3-chloro-3-(2-methylsulfanylphenyl)-2-phenylprop-2-enenitrile

3-chloro-3-(2-methylsulfanylphenyl)-2-phenylprop-2-enenitrile (PubChem CID 79217106) has the molecular formula C16H12ClNS and a molecular weight of 285.80 g/mol. Its IUPAC name is 3-chloro-3-(2-methylsulfanylphenyl)-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name3-chloro-3-(2-methylsulfanylphenyl)-2-phenylprop-2-enenitrile
PubChem CID79217106
Molecular FormulaC16H12ClNS
Molecular Weight285.80 g/mol
Exact Mass285.04
IUPAC Name3-chloro-3-(2-methylsulfanylphenyl)-2-phenylprop-2-enenitrile
SMILESCSc1ccccc1C(Cl)=C(C#N)c1ccccc1
InChIInChI=1S/C16H12ClNS/c1-19-15-10-6-5-9-13(15)16(17)14(11-18)12-7-3-2-4-8-12/h2-10H,1H3
InChIKeySSCIIXCTANQQPS-UHFFFAOYSA-N
XLogP5.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.80
LogP ≤ 55.04
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

(Z)-3-chloro-2,3-diphenylprop-2-enenitrile
CID 21395317
3-chloro-3-(2-methoxyphenyl)-2-phenylprop-2-enenitrile
CID 76922450
(Z)-3-chloro-3-(3-chloro-2-methylphenyl)-2-phenylprop-2-enenitrile
CID 107097444
3-chloro-3-(2-methylsulfanylphenyl)prop-2-enenitrile
CID 79217951
3-chloro-3-(2,5-difluorophenyl)-2-phenylprop-2-enenitrile
CID 76922610
3-chloro-3-(2,5-dimethylphenyl)-2-phenylprop-2-enenitrile
CID 76922556
3-chloro-3-(2,5-dimethylfuran-3-yl)-2-phenylprop-2-enenitrile
CID 76922329
(2-methylsulfanylphenyl)-phenylmethanone
CID 14145188
3-chloro-3-(4-methoxyphenyl)-2-phenylprop-2-enenitrile
CID 54258462
(E)-3-chloro-3-iodo-2-phenylprop-2-enenitrile
CID 134893810
3-chloro-3-(2-methyl-4-nitrophenyl)-2-phenylprop-2-enenitrile
CID 76919275
(Z)-3-chloro-3-(3-chloro-5-methylphenyl)-2-phenylprop-2-enenitrile
CID 81323269

Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-(2-methylsulfanylphenyl)-2-phenylprop-2-enenitrile?
The IUPAC name of 3-chloro-3-(2-methylsulfanylphenyl)-2-phenylprop-2-enenitrile (CID 79217106) is 3-chloro-3-(2-methylsulfanylphenyl)-2-phenylprop-2-enenitrile.
What is the SMILES notation for 3-chloro-3-(2-methylsulfanylphenyl)-2-phenylprop-2-enenitrile?
The canonical SMILES for 3-chloro-3-(2-methylsulfanylphenyl)-2-phenylprop-2-enenitrile is CSc1ccccc1C(Cl)=C(C#N)c1ccccc1.
What is the InChIKey of 3-chloro-3-(2-methylsulfanylphenyl)-2-phenylprop-2-enenitrile?
The InChIKey is SSCIIXCTANQQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNS/c1-19-15-10-6-5-9-13(15)16(17)14(11-18)12-7-3-2-4-8-12/h2-10H,1H3.
What are the key properties of 3-chloro-3-(2-methylsulfanylphenyl)-2-phenylprop-2-enenitrile?
3-chloro-3-(2-methylsulfanylphenyl)-2-phenylprop-2-enenitrile has a molecular weight of 285.80 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-(2-methylsulfanylphenyl)-2-phenylprop-2-enenitrile is sourced from PubChem (CID 79217106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).