4-hydroxy-3-methylsulfanylbenzonitrile

C8H7NOS — CID 68725198

IUPAC4-hydroxy-3-methylsulfanylbenzonitrile
SMILESCSc1cc(C#N)ccc1O
InChIInChI=1S/C8H7NOS/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,1H3
InChIKeyKIJMCKPEHMCWIV-UHFFFAOYSA-N
MW165.22 g/mol
LogP1.99
Rot. Bonds1

About 4-hydroxy-3-methylsulfanylbenzonitrile

4-hydroxy-3-methylsulfanylbenzonitrile (PubChem CID 68725198) has the molecular formula C8H7NOS and a molecular weight of 165.22 g/mol. Its IUPAC name is 4-hydroxy-3-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name4-hydroxy-3-methylsulfanylbenzonitrile
PubChem CID68725198
Molecular FormulaC8H7NOS
Molecular Weight165.22 g/mol
Exact Mass165.02
IUPAC Name4-hydroxy-3-methylsulfanylbenzonitrile
SMILESCSc1cc(C#N)ccc1O
InChIInChI=1S/C8H7NOS/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,1H3
InChIKeyKIJMCKPEHMCWIV-UHFFFAOYSA-N
XLogP1.99
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.22
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(deuteriomethyl)-4-hydroxybenzonitrile
CID 170699485
4-aminooxy-3-methylsulfanylbenzonitrile
CID 138630832
4-fluoro-2-methylsulfanylphenol
CID 13199340
3-[(1R)-1-aminoethyl]-4-hydroxybenzonitrile
CID 121233508
CID 89097947
CID 89097947
3-hydroxy-4-(hydroxymethyl)benzonitrile
CID 18779740
3-(3-hydroxypropylamino)-4-methylsulfanylbenzonitrile
CID 75482311
3-formyl-4-hydroxybenzonitrile
CID 11789350
4-(bromomethyl)-3-hydroxybenzonitrile
CID 91883682
4-fluoro-3-methylbenzonitrile
CID 2779180
4-hydroxy-3-methylsulfanyl-5-nitrobenzonitrile
CID 68725519
3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzonitrile
CID 55262887

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methylsulfanylbenzonitrile?
The IUPAC name of 4-hydroxy-3-methylsulfanylbenzonitrile (CID 68725198) is 4-hydroxy-3-methylsulfanylbenzonitrile.
What is the SMILES notation for 4-hydroxy-3-methylsulfanylbenzonitrile?
The canonical SMILES for 4-hydroxy-3-methylsulfanylbenzonitrile is CSc1cc(C#N)ccc1O.
What is the InChIKey of 4-hydroxy-3-methylsulfanylbenzonitrile?
The InChIKey is KIJMCKPEHMCWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOS/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,1H3.
What are the key properties of 4-hydroxy-3-methylsulfanylbenzonitrile?
4-hydroxy-3-methylsulfanylbenzonitrile has a molecular weight of 165.22 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methylsulfanylbenzonitrile is sourced from PubChem (CID 68725198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).