5-chloro-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile

C16H14ClNS — CID 63537773

IUPAC5-chloro-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile
SMILESCC(C)c1ccc(Sc2ccc(Cl)cc2C#N)cc1
InChIInChI=1S/C16H14ClNS/c1-11(2)12-3-6-15(7-4-12)19-16-8-5-14(17)9-13(16)10-18/h3-9,11H,1-2H3
InChIKeyHPJMBRGWMWDNAB-UHFFFAOYSA-N
MW287.82 g/mol
LogP5.49
Rot. Bonds3

About 5-chloro-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile

5-chloro-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile (PubChem CID 63537773) has the molecular formula C16H14ClNS and a molecular weight of 287.82 g/mol. Its IUPAC name is 5-chloro-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name5-chloro-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile
PubChem CID63537773
Molecular FormulaC16H14ClNS
Molecular Weight287.82 g/mol
Exact Mass287.05
IUPAC Name5-chloro-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile
SMILESCC(C)c1ccc(Sc2ccc(Cl)cc2C#N)cc1
InChIInChI=1S/C16H14ClNS/c1-11(2)12-3-6-15(7-4-12)19-16-8-5-14(17)9-13(16)10-18/h3-9,11H,1-2H3
InChIKeyHPJMBRGWMWDNAB-UHFFFAOYSA-N
XLogP5.49
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.82
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-2-(3,4-dimethylphenyl)sulfanylbenzonitrile
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5-chloro-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile
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2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile
CID 706763
5-chloro-2-(4-propan-2-ylanilino)benzonitrile
CID 63510225
2-(3-chlorophenyl)sulfanyl-5-methylbenzonitrile
CID 107930974
5-chloro-2-(2-methylfuran-3-yl)sulfanylbenzonitrile
CID 107780093
2-(4-chlorophenyl)sulfanylbenzene-1,4-dicarbonitrile
CID 10516242
4-(4-aminophenyl)sulfanylbenzene-1,3-dicarbonitrile
CID 91878310
5-chloro-2-pentylsulfanylbenzonitrile
CID 107749272
2-(3,4-dichlorophenyl)sulfanyl-5-methylbenzonitrile
CID 114017358
3-methyl-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile
CID 107110778
2-chloro-4-propan-2-ylbenzonitrile
CID 59856292

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile?
The IUPAC name of 5-chloro-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile (CID 63537773) is 5-chloro-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile.
What is the SMILES notation for 5-chloro-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile?
The canonical SMILES for 5-chloro-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile is CC(C)c1ccc(Sc2ccc(Cl)cc2C#N)cc1.
What is the InChIKey of 5-chloro-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile?
The InChIKey is HPJMBRGWMWDNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNS/c1-11(2)12-3-6-15(7-4-12)19-16-8-5-14(17)9-13(16)10-18/h3-9,11H,1-2H3.
What are the key properties of 5-chloro-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile?
5-chloro-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile has a molecular weight of 287.82 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile is sourced from PubChem (CID 63537773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).