2-(2,5-dimethylphenyl)sulfanyl-4-methoxybenzonitrile

C16H15NOS — CID 81303890

IUPAC2-(2,5-dimethylphenyl)sulfanyl-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(Sc2cc(C)ccc2C)c1
InChIInChI=1S/C16H15NOS/c1-11-4-5-12(2)15(8-11)19-16-9-14(18-3)7-6-13(16)10-17/h4-9H,1-3H3
InChIKeyXVHWDFUKEXLURQ-UHFFFAOYSA-N
MW269.37 g/mol
LogP4.33
Rot. Bonds3

About 2-(2,5-dimethylphenyl)sulfanyl-4-methoxybenzonitrile

2-(2,5-dimethylphenyl)sulfanyl-4-methoxybenzonitrile (PubChem CID 81303890) has the molecular formula C16H15NOS and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)sulfanyl-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)sulfanyl-4-methoxybenzonitrile
PubChem CID81303890
Molecular FormulaC16H15NOS
Molecular Weight269.37 g/mol
Exact Mass269.09
IUPAC Name2-(2,5-dimethylphenyl)sulfanyl-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(Sc2cc(C)ccc2C)c1
InChIInChI=1S/C16H15NOS/c1-11-4-5-12(2)15(8-11)19-16-9-14(18-3)7-6-13(16)10-17/h4-9H,1-3H3
InChIKeyXVHWDFUKEXLURQ-UHFFFAOYSA-N
XLogP4.33
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-2-(2-methoxyphenyl)sulfanylbenzonitrile
CID 81302751
2-(2,5-dimethylphenyl)sulfanyl-5-fluorobenzonitrile
CID 55232916
2-(4-methoxyphenyl)sulfanyl-5-methylbenzonitrile
CID 114017345
4-methoxy-2-(4-methylpyrimidin-2-yl)sulfanylbenzonitrile
CID 81303148
2-(2-fluoro-5-methoxyphenyl)-4-methylbenzonitrile
CID 172915420
2-(4-methoxy-2-methylanilino)-4-methylbenzonitrile
CID 62870994
4-methoxy-2-(oxetan-3-ylsulfanyl)benzonitrile
CID 81302651
4-methyl-2-(3-methylphenyl)sulfanylbenzonitrile
CID 63538453
4-chloro-2-(2,4-dimethylphenyl)sulfanylbenzonitrile
CID 63538754
2-(4-methoxyphenyl)sulfanylbenzene-1,4-dicarbonitrile
CID 10778161
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-methylbenzonitrile
CID 62305307
2-(2-cyano-5-methoxyphenyl)sulfanylpyridine-4-carboxylic acid
CID 81303665

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)sulfanyl-4-methoxybenzonitrile?
The IUPAC name of 2-(2,5-dimethylphenyl)sulfanyl-4-methoxybenzonitrile (CID 81303890) is 2-(2,5-dimethylphenyl)sulfanyl-4-methoxybenzonitrile.
What is the SMILES notation for 2-(2,5-dimethylphenyl)sulfanyl-4-methoxybenzonitrile?
The canonical SMILES for 2-(2,5-dimethylphenyl)sulfanyl-4-methoxybenzonitrile is COc1ccc(C#N)c(Sc2cc(C)ccc2C)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)sulfanyl-4-methoxybenzonitrile?
The InChIKey is XVHWDFUKEXLURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NOS/c1-11-4-5-12(2)15(8-11)19-16-9-14(18-3)7-6-13(16)10-17/h4-9H,1-3H3.
What are the key properties of 2-(2,5-dimethylphenyl)sulfanyl-4-methoxybenzonitrile?
2-(2,5-dimethylphenyl)sulfanyl-4-methoxybenzonitrile has a molecular weight of 269.37 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)sulfanyl-4-methoxybenzonitrile is sourced from PubChem (CID 81303890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).