5-[(3-hydroxyphenyl)sulfanylmethyl]-2-methoxybenzonitrile

C15H13NO2S — CID 104590579

IUPAC5-[(3-hydroxyphenyl)sulfanylmethyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CSc2cccc(O)c2)cc1C#N
InChIInChI=1S/C15H13NO2S/c1-18-15-6-5-11(7-12(15)9-16)10-19-14-4-2-3-13(17)8-14/h2-8,17H,10H2,1H3
InChIKeyCEQLIYSFMDZHEN-UHFFFAOYSA-N
MW271.34 g/mol
LogP3.56
Rot. Bonds4

About 5-[(3-hydroxyphenyl)sulfanylmethyl]-2-methoxybenzonitrile

5-[(3-hydroxyphenyl)sulfanylmethyl]-2-methoxybenzonitrile (PubChem CID 104590579) has the molecular formula C15H13NO2S and a molecular weight of 271.34 g/mol. Its IUPAC name is 5-[(3-hydroxyphenyl)sulfanylmethyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[(3-hydroxyphenyl)sulfanylmethyl]-2-methoxybenzonitrile
PubChem CID104590579
Molecular FormulaC15H13NO2S
Molecular Weight271.34 g/mol
Exact Mass271.07
IUPAC Name5-[(3-hydroxyphenyl)sulfanylmethyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CSc2cccc(O)c2)cc1C#N
InChIInChI=1S/C15H13NO2S/c1-18-15-6-5-11(7-12(15)9-16)10-19-14-4-2-3-13(17)8-14/h2-8,17H,10H2,1H3
InChIKeyCEQLIYSFMDZHEN-UHFFFAOYSA-N
XLogP3.56
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 65342026
4-benzylsulfanyl-2-methoxybenzonitrile
CID 156555292
2-methoxy-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
CID 65341846
2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile
CID 113285865
5-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 79147816
2-methoxy-5-(phenylmethoxymethyl)benzonitrile
CID 65343797
3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 65341033
5-[(3-fluorophenoxy)methyl]-2-methoxybenzonitrile
CID 65344295
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methoxybenzonitrile
CID 65341795
2-methoxy-5-[(2-phenylsulfanylethylamino)methyl]benzonitrile
CID 65340709
5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride
CID 71756830
methyl 3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoate
CID 65341750

Frequently Asked Questions

What is the IUPAC name of 5-[(3-hydroxyphenyl)sulfanylmethyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[(3-hydroxyphenyl)sulfanylmethyl]-2-methoxybenzonitrile (CID 104590579) is 5-[(3-hydroxyphenyl)sulfanylmethyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[(3-hydroxyphenyl)sulfanylmethyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[(3-hydroxyphenyl)sulfanylmethyl]-2-methoxybenzonitrile is COc1ccc(CSc2cccc(O)c2)cc1C#N.
What is the InChIKey of 5-[(3-hydroxyphenyl)sulfanylmethyl]-2-methoxybenzonitrile?
The InChIKey is CEQLIYSFMDZHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2S/c1-18-15-6-5-11(7-12(15)9-16)10-19-14-4-2-3-13(17)8-14/h2-8,17H,10H2,1H3.
What are the key properties of 5-[(3-hydroxyphenyl)sulfanylmethyl]-2-methoxybenzonitrile?
5-[(3-hydroxyphenyl)sulfanylmethyl]-2-methoxybenzonitrile has a molecular weight of 271.34 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-hydroxyphenyl)sulfanylmethyl]-2-methoxybenzonitrile is sourced from PubChem (CID 104590579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).