5-methyl-2-(2-methylpropylsulfanyl)benzonitrile

C12H15NS — CID 82265016

IUPAC5-methyl-2-(2-methylpropylsulfanyl)benzonitrile
SMILESCc1ccc(SCC(C)C)c(C#N)c1
InChIInChI=1S/C12H15NS/c1-9(2)8-14-12-5-4-10(3)6-11(12)7-13/h4-6,9H,8H2,1-3H3
InChIKeyKOGUXSJNPZPNRJ-UHFFFAOYSA-N
MW205.33 g/mol
LogP3.61
Rot. Bonds3

About 5-methyl-2-(2-methylpropylsulfanyl)benzonitrile

5-methyl-2-(2-methylpropylsulfanyl)benzonitrile (PubChem CID 82265016) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is 5-methyl-2-(2-methylpropylsulfanyl)benzonitrile.

Molecular Properties

Compound Name5-methyl-2-(2-methylpropylsulfanyl)benzonitrile
PubChem CID82265016
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name5-methyl-2-(2-methylpropylsulfanyl)benzonitrile
SMILESCc1ccc(SCC(C)C)c(C#N)c1
InChIInChI=1S/C12H15NS/c1-9(2)8-14-12-5-4-10(3)6-11(12)7-13/h4-6,9H,8H2,1-3H3
InChIKeyKOGUXSJNPZPNRJ-UHFFFAOYSA-N
XLogP3.61
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-methylpropylsulfanyl)-5-(trifluoromethyl)benzonitrile
CID 43153616
2-(2-methylpropylsulfanyl)-5-[(propan-2-ylamino)methyl]benzonitrile
CID 114063920
(2-cyano-4-methylphenyl) thiocyanate
CID 142372966
2-(cyclopentylmethylsulfanyl)-5-methylbenzonitrile
CID 107930985
2-(3-hydroxybutan-2-ylsulfanyl)-5-methylbenzonitrile
CID 107931026
sodium 5-[3-cyano-4-(2-methylpropylsulfanyl)phenyl]thiophene-2-carboxylate
CID 69007705
2-bromo-3-fluoro-4-(2-methylpropylsulfanyl)benzonitrile
CID 107536877
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-methylbenzonitrile
CID 114017353
5-methyl-2-[methyl(2-methylpropyl)amino]benzonitrile
CID 107927024
5-methyl-2-(6-methylheptan-2-ylamino)benzonitrile
CID 107927181
5-methyl-2-(5-methylhexylamino)benzonitrile
CID 107927694
2-(2-hydroxypropylamino)-5-methylbenzonitrile
CID 107931244

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2-methylpropylsulfanyl)benzonitrile?
The IUPAC name of 5-methyl-2-(2-methylpropylsulfanyl)benzonitrile (CID 82265016) is 5-methyl-2-(2-methylpropylsulfanyl)benzonitrile.
What is the SMILES notation for 5-methyl-2-(2-methylpropylsulfanyl)benzonitrile?
The canonical SMILES for 5-methyl-2-(2-methylpropylsulfanyl)benzonitrile is Cc1ccc(SCC(C)C)c(C#N)c1.
What is the InChIKey of 5-methyl-2-(2-methylpropylsulfanyl)benzonitrile?
The InChIKey is KOGUXSJNPZPNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS/c1-9(2)8-14-12-5-4-10(3)6-11(12)7-13/h4-6,9H,8H2,1-3H3.
What are the key properties of 5-methyl-2-(2-methylpropylsulfanyl)benzonitrile?
5-methyl-2-(2-methylpropylsulfanyl)benzonitrile has a molecular weight of 205.33 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2-methylpropylsulfanyl)benzonitrile is sourced from PubChem (CID 82265016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).