3-hydroxy-5-(3-methylsulfanylphenyl)benzonitrile

C14H11NOS — CID 53219995

IUPAC3-hydroxy-5-(3-methylsulfanylphenyl)benzonitrile
SMILESCSc1cccc(-c2cc(O)cc(C#N)c2)c1
InChIInChI=1S/C14H11NOS/c1-17-14-4-2-3-11(8-14)12-5-10(9-15)6-13(16)7-12/h2-8,16H,1H3
InChIKeyNODLQLKDCPNWOB-UHFFFAOYSA-N
MW241.31 g/mol
LogP3.65
Rot. Bonds2

About 3-hydroxy-5-(3-methylsulfanylphenyl)benzonitrile

3-hydroxy-5-(3-methylsulfanylphenyl)benzonitrile (PubChem CID 53219995) has the molecular formula C14H11NOS and a molecular weight of 241.31 g/mol. Its IUPAC name is 3-hydroxy-5-(3-methylsulfanylphenyl)benzonitrile.

Molecular Properties

Compound Name3-hydroxy-5-(3-methylsulfanylphenyl)benzonitrile
PubChem CID53219995
Molecular FormulaC14H11NOS
Molecular Weight241.31 g/mol
Exact Mass241.06
IUPAC Name3-hydroxy-5-(3-methylsulfanylphenyl)benzonitrile
SMILESCSc1cccc(-c2cc(O)cc(C#N)c2)c1
InChIInChI=1S/C14H11NOS/c1-17-14-4-2-3-11(8-14)12-5-10(9-15)6-13(16)7-12/h2-8,16H,1H3
InChIKeyNODLQLKDCPNWOB-UHFFFAOYSA-N
XLogP3.65
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-(3-methylsulfanylphenyl)benzonitrile?
The IUPAC name of 3-hydroxy-5-(3-methylsulfanylphenyl)benzonitrile (CID 53219995) is 3-hydroxy-5-(3-methylsulfanylphenyl)benzonitrile.
What is the SMILES notation for 3-hydroxy-5-(3-methylsulfanylphenyl)benzonitrile?
The canonical SMILES for 3-hydroxy-5-(3-methylsulfanylphenyl)benzonitrile is CSc1cccc(-c2cc(O)cc(C#N)c2)c1.
What is the InChIKey of 3-hydroxy-5-(3-methylsulfanylphenyl)benzonitrile?
The InChIKey is NODLQLKDCPNWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NOS/c1-17-14-4-2-3-11(8-14)12-5-10(9-15)6-13(16)7-12/h2-8,16H,1H3.
What are the key properties of 3-hydroxy-5-(3-methylsulfanylphenyl)benzonitrile?
3-hydroxy-5-(3-methylsulfanylphenyl)benzonitrile has a molecular weight of 241.31 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-(3-methylsulfanylphenyl)benzonitrile is sourced from PubChem (CID 53219995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).