(Z)-2-(3-chlorophenyl)-3-(2-methylsulfanylquinolin-3-yl)prop-2-enenitrile

C19H13ClN2S — CID 6183794

IUPAC(Z)-2-(3-chlorophenyl)-3-(2-methylsulfanylquinolin-3-yl)prop-2-enenitrile
SMILESCSc1nc2ccccc2cc1/C=C(\C#N)c1cccc(Cl)c1
InChIInChI=1S/C19H13ClN2S/c1-23-19-15(9-14-5-2-3-8-18(14)22-19)10-16(12-21)13-6-4-7-17(20)11-13/h2-11H,1H3/b16-10+
InChIKeyOABDTPYLJWFVNW-MHWRWJLKSA-N
MW336.85 g/mol
LogP5.67
Rot. Bonds3

About (Z)-2-(3-chlorophenyl)-3-(2-methylsulfanylquinolin-3-yl)prop-2-enenitrile

(Z)-2-(3-chlorophenyl)-3-(2-methylsulfanylquinolin-3-yl)prop-2-enenitrile (PubChem CID 6183794) has the molecular formula C19H13ClN2S and a molecular weight of 336.85 g/mol. Its IUPAC name is (Z)-2-(3-chlorophenyl)-3-(2-methylsulfanylquinolin-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(3-chlorophenyl)-3-(2-methylsulfanylquinolin-3-yl)prop-2-enenitrile
PubChem CID6183794
Molecular FormulaC19H13ClN2S
Molecular Weight336.85 g/mol
Exact Mass336.05
IUPAC Name(Z)-2-(3-chlorophenyl)-3-(2-methylsulfanylquinolin-3-yl)prop-2-enenitrile
SMILESCSc1nc2ccccc2cc1/C=C(\C#N)c1cccc(Cl)c1
InChIInChI=1S/C19H13ClN2S/c1-23-19-15(9-14-5-2-3-8-18(14)22-19)10-16(12-21)13-6-4-7-17(20)11-13/h2-11H,1H3/b16-10+
InChIKeyOABDTPYLJWFVNW-MHWRWJLKSA-N
XLogP5.67
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.85
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-2-(3-chlorophenyl)-3-(2-methylsulfanylquinolin-3-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(3-chlorophenyl)-3-(2-methylsulfanylquinolin-3-yl)prop-2-enenitrile (CID 6183794) is (Z)-2-(3-chlorophenyl)-3-(2-methylsulfanylquinolin-3-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(3-chlorophenyl)-3-(2-methylsulfanylquinolin-3-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(3-chlorophenyl)-3-(2-methylsulfanylquinolin-3-yl)prop-2-enenitrile is CSc1nc2ccccc2cc1/C=C(\C#N)c1cccc(Cl)c1.
What is the InChIKey of (Z)-2-(3-chlorophenyl)-3-(2-methylsulfanylquinolin-3-yl)prop-2-enenitrile?
The InChIKey is OABDTPYLJWFVNW-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H13ClN2S/c1-23-19-15(9-14-5-2-3-8-18(14)22-19)10-16(12-21)13-6-4-7-17(20)11-13/h2-11H,1H3/b16-10+.
What are the key properties of (Z)-2-(3-chlorophenyl)-3-(2-methylsulfanylquinolin-3-yl)prop-2-enenitrile?
(Z)-2-(3-chlorophenyl)-3-(2-methylsulfanylquinolin-3-yl)prop-2-enenitrile has a molecular weight of 336.85 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3-chlorophenyl)-3-(2-methylsulfanylquinolin-3-yl)prop-2-enenitrile is sourced from PubChem (CID 6183794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).