2-(3-hydroxybutan-2-ylsulfanyl)-5-methylbenzonitrile

C12H15NOS — CID 107931026

IUPAC2-(3-hydroxybutan-2-ylsulfanyl)-5-methylbenzonitrile
SMILESCc1ccc(SC(C)C(C)O)c(C#N)c1
InChIInChI=1S/C12H15NOS/c1-8-4-5-12(11(6-8)7-13)15-10(3)9(2)14/h4-6,9-10,14H,1-3H3
InChIKeyQJVXXJSOHUASIN-UHFFFAOYSA-N
MW221.32 g/mol
LogP2.73
Rot. Bonds3

About 2-(3-hydroxybutan-2-ylsulfanyl)-5-methylbenzonitrile

2-(3-hydroxybutan-2-ylsulfanyl)-5-methylbenzonitrile (PubChem CID 107931026) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is 2-(3-hydroxybutan-2-ylsulfanyl)-5-methylbenzonitrile.

Molecular Properties

Compound Name2-(3-hydroxybutan-2-ylsulfanyl)-5-methylbenzonitrile
PubChem CID107931026
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name2-(3-hydroxybutan-2-ylsulfanyl)-5-methylbenzonitrile
SMILESCc1ccc(SC(C)C(C)O)c(C#N)c1
InChIInChI=1S/C12H15NOS/c1-8-4-5-12(11(6-8)7-13)15-10(3)9(2)14/h4-6,9-10,14H,1-3H3
InChIKeyQJVXXJSOHUASIN-UHFFFAOYSA-N
XLogP2.73
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-hydroxybutan-2-ylsulfanyl)-4-methylbenzonitrile
CID 107770612
(2-cyano-4-methylphenyl) thiocyanate
CID 142372966
2-[(1S)-1-hydroxyethyl]-5-methylbenzonitrile
CID 130685833
5-methyl-2-(2-methylpropylsulfanyl)benzonitrile
CID 82265016
4-bromo-2-(3-hydroxybutan-2-ylsulfanyl)benzonitrile
CID 107770615
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-methylbenzonitrile
CID 114017353
5-amino-2-(3-methylbutan-2-ylsulfanyl)benzonitrile
CID 107747815
3-(4-methylphenyl)sulfanylbutan-2-ol
CID 14194463
5-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 107930967
2-(2-hydroxypropylamino)-5-methylbenzonitrile
CID 107931244
2-(3,4-dichlorophenyl)sulfanyl-5-methylbenzonitrile
CID 114017358
2-(4-methoxyphenyl)sulfanyl-5-methylbenzonitrile
CID 114017345

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybutan-2-ylsulfanyl)-5-methylbenzonitrile?
The IUPAC name of 2-(3-hydroxybutan-2-ylsulfanyl)-5-methylbenzonitrile (CID 107931026) is 2-(3-hydroxybutan-2-ylsulfanyl)-5-methylbenzonitrile.
What is the SMILES notation for 2-(3-hydroxybutan-2-ylsulfanyl)-5-methylbenzonitrile?
The canonical SMILES for 2-(3-hydroxybutan-2-ylsulfanyl)-5-methylbenzonitrile is Cc1ccc(SC(C)C(C)O)c(C#N)c1.
What is the InChIKey of 2-(3-hydroxybutan-2-ylsulfanyl)-5-methylbenzonitrile?
The InChIKey is QJVXXJSOHUASIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-8-4-5-12(11(6-8)7-13)15-10(3)9(2)14/h4-6,9-10,14H,1-3H3.
What are the key properties of 2-(3-hydroxybutan-2-ylsulfanyl)-5-methylbenzonitrile?
2-(3-hydroxybutan-2-ylsulfanyl)-5-methylbenzonitrile has a molecular weight of 221.32 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybutan-2-ylsulfanyl)-5-methylbenzonitrile is sourced from PubChem (CID 107931026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).