2-chloro-6-(2-methylbutylsulfanyl)benzonitrile

C12H14ClNS — CID 107749377

IUPAC2-chloro-6-(2-methylbutylsulfanyl)benzonitrile
SMILESCCC(C)CSc1cccc(Cl)c1C#N
InChIInChI=1S/C12H14ClNS/c1-3-9(2)8-15-12-6-4-5-11(13)10(12)7-14/h4-6,9H,3,8H2,1-2H3
InChIKeyOOPPUFSPACPXQV-UHFFFAOYSA-N
MW239.77 g/mol
LogP4.35
Rot. Bonds4

About 2-chloro-6-(2-methylbutylsulfanyl)benzonitrile

2-chloro-6-(2-methylbutylsulfanyl)benzonitrile (PubChem CID 107749377) has the molecular formula C12H14ClNS and a molecular weight of 239.77 g/mol. Its IUPAC name is 2-chloro-6-(2-methylbutylsulfanyl)benzonitrile.

Molecular Properties

Compound Name2-chloro-6-(2-methylbutylsulfanyl)benzonitrile
PubChem CID107749377
Molecular FormulaC12H14ClNS
Molecular Weight239.77 g/mol
Exact Mass239.05
IUPAC Name2-chloro-6-(2-methylbutylsulfanyl)benzonitrile
SMILESCCC(C)CSc1cccc(Cl)c1C#N
InChIInChI=1S/C12H14ClNS/c1-3-9(2)8-15-12-6-4-5-11(13)10(12)7-14/h4-6,9H,3,8H2,1-2H3
InChIKeyOOPPUFSPACPXQV-UHFFFAOYSA-N
XLogP4.35
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.77
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-6-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile
CID 66105509
2-chloro-6-propylsulfanylbenzonitrile
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2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzonitrile
CID 107770602
2-chloro-4-(2-methylbutylsulfanyl)benzonitrile
CID 107749368
2-chloro-6-pentan-3-yloxybenzonitrile
CID 114322513
2-chloro-6-[ethyl(2-ethylbutyl)amino]benzonitrile
CID 63510789
2-chloro-6-(2-fluorophenyl)sulfanylbenzonitrile
CID 60677671
2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 62497072
2,6-bis[(2-chlorophenyl)sulfanyl]benzonitrile
CID 10249651
1-(2-chlorophenyl)sulfanyl-N-ethyl-4-methylhexan-2-amine
CID 66141352
2-chloro-6-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzonitrile
CID 155534791
2-(4-bromo-3-chloroanilino)-6-ethylsulfanylbenzonitrile
CID 107620387

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2-methylbutylsulfanyl)benzonitrile?
The IUPAC name of 2-chloro-6-(2-methylbutylsulfanyl)benzonitrile (CID 107749377) is 2-chloro-6-(2-methylbutylsulfanyl)benzonitrile.
What is the SMILES notation for 2-chloro-6-(2-methylbutylsulfanyl)benzonitrile?
The canonical SMILES for 2-chloro-6-(2-methylbutylsulfanyl)benzonitrile is CCC(C)CSc1cccc(Cl)c1C#N.
What is the InChIKey of 2-chloro-6-(2-methylbutylsulfanyl)benzonitrile?
The InChIKey is OOPPUFSPACPXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNS/c1-3-9(2)8-15-12-6-4-5-11(13)10(12)7-14/h4-6,9H,3,8H2,1-2H3.
What are the key properties of 2-chloro-6-(2-methylbutylsulfanyl)benzonitrile?
2-chloro-6-(2-methylbutylsulfanyl)benzonitrile has a molecular weight of 239.77 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2-methylbutylsulfanyl)benzonitrile is sourced from PubChem (CID 107749377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).