2-(3-hydroxybutan-2-ylsulfanyl)-4-methylbenzonitrile

C12H15NOS — CID 107770612

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

About 2-(3-hydroxybutan-2-ylsulfanyl)-4-methylbenzonitrile

2-(3-hydroxybutan-2-ylsulfanyl)-4-methylbenzonitrile (PubChem CID 107770612) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is 2-(3-hydroxybutan-2-ylsulfanyl)-4-methylbenzonitrile.

Molecular Properties

Compound Name2-(3-hydroxybutan-2-ylsulfanyl)-4-methylbenzonitrile
PubChem CID107770612
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name2-(3-hydroxybutan-2-ylsulfanyl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(SC(C)C(C)O)c1
InChIInChI=1S/C12H15NOS/c1-8-4-5-11(7-13)12(6-8)15-10(3)9(2)14/h4-6,9-10,14H,1-3H3
InChIKeyNXMFOGXAFYDPOC-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)-5-methylbenzonitrile
CID 107931026
4-bromo-2-(3-hydroxybutan-2-ylsulfanyl)benzonitrile
CID 107770615
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-methylbenzonitrile
CID 62305307
2-[(1S)-1-hydroxyethyl]-5-methylbenzonitrile
CID 130685833
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-4-methylbenzonitrile
CID 62302645
4-methyl-2-(3-methylphenyl)sulfanylbenzonitrile
CID 63538453
3-(4-methylphenyl)sulfanylbutan-2-ol
CID 14194463
2-[4-(1-hydroxyethyl)piperidin-1-yl]-4-methylbenzonitrile
CID 106835908
3-(3-hydroxybutan-2-ylsulfanyl)-4-(1-hydroxyethyl)benzonitrile
CID 107772290
4-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile
CID 62301626
4-methyl-2-(oxan-4-ylsulfanyl)benzonitrile
CID 55211570
2-iodo-4-methylbenzonitrile
CID 23395165

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybutan-2-ylsulfanyl)-4-methylbenzonitrile?
The IUPAC name of 2-(3-hydroxybutan-2-ylsulfanyl)-4-methylbenzonitrile (CID 107770612) is 2-(3-hydroxybutan-2-ylsulfanyl)-4-methylbenzonitrile.
What is the SMILES notation for 2-(3-hydroxybutan-2-ylsulfanyl)-4-methylbenzonitrile?
The canonical SMILES for 2-(3-hydroxybutan-2-ylsulfanyl)-4-methylbenzonitrile is Cc1ccc(C#N)c(SC(C)C(C)O)c1.
What is the InChIKey of 2-(3-hydroxybutan-2-ylsulfanyl)-4-methylbenzonitrile?
The InChIKey is NXMFOGXAFYDPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-8-4-5-11(7-13)12(6-8)15-10(3)9(2)14/h4-6,9-10,14H,1-3H3.
What are the key properties of 2-(3-hydroxybutan-2-ylsulfanyl)-4-methylbenzonitrile?
2-(3-hydroxybutan-2-ylsulfanyl)-4-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)-4-methylbenzonitrile is sourced from PubChem (CID 107770612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).