2-(4-methoxyphenyl)sulfanyl-5-methylbenzonitrile

C15H13NOS — CID 114017345

IUPAC2-(4-methoxyphenyl)sulfanyl-5-methylbenzonitrile
SMILESCOc1ccc(Sc2ccc(C)cc2C#N)cc1
InChIInChI=1S/C15H13NOS/c1-11-3-8-15(12(9-11)10-16)18-14-6-4-13(17-2)5-7-14/h3-9H,1-2H3
InChIKeyDWACLGRAQVLTJR-UHFFFAOYSA-N
MW255.34 g/mol
LogP4.03
Rot. Bonds3

About 2-(4-methoxyphenyl)sulfanyl-5-methylbenzonitrile

2-(4-methoxyphenyl)sulfanyl-5-methylbenzonitrile (PubChem CID 114017345) has the molecular formula C15H13NOS and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)sulfanyl-5-methylbenzonitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)sulfanyl-5-methylbenzonitrile
PubChem CID114017345
Molecular FormulaC15H13NOS
Molecular Weight255.34 g/mol
Exact Mass255.07
IUPAC Name2-(4-methoxyphenyl)sulfanyl-5-methylbenzonitrile
SMILESCOc1ccc(Sc2ccc(C)cc2C#N)cc1
InChIInChI=1S/C15H13NOS/c1-11-3-8-15(12(9-11)10-16)18-14-6-4-13(17-2)5-7-14/h3-9H,1-2H3
InChIKeyDWACLGRAQVLTJR-UHFFFAOYSA-N
XLogP4.03
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile
CID 91878360
5-amino-2-(4-methoxyphenyl)sulfanylbenzonitrile
CID 2769212
2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-methylbenzene
CID 18738952
5-methoxy-2-(4-nitrophenyl)sulfanylbenzonitrile
CID 91878918
2-(3,4-dichlorophenyl)sulfanyl-5-methylbenzonitrile
CID 114017358
2-(4-methoxyphenyl)sulfanylbenzene-1,4-dicarbonitrile
CID 10778161
5-amino-2-(4-methylphenyl)sulfanylbenzonitrile
CID 2767428
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-methylbenzonitrile
CID 114017353
[2-(4-methoxyphenyl)sulfanyl-5-methylphenyl]methanamine
CID 107931436
2-methoxy-5-(4-methoxyphenyl)sulfanylbenzonitrile
CID 91876567
2-(3-chlorophenyl)sulfanyl-5-methylbenzonitrile
CID 107930974
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylbenzonitrile
CID 107931011

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)sulfanyl-5-methylbenzonitrile?
The IUPAC name of 2-(4-methoxyphenyl)sulfanyl-5-methylbenzonitrile (CID 114017345) is 2-(4-methoxyphenyl)sulfanyl-5-methylbenzonitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)sulfanyl-5-methylbenzonitrile?
The canonical SMILES for 2-(4-methoxyphenyl)sulfanyl-5-methylbenzonitrile is COc1ccc(Sc2ccc(C)cc2C#N)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)sulfanyl-5-methylbenzonitrile?
The InChIKey is DWACLGRAQVLTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NOS/c1-11-3-8-15(12(9-11)10-16)18-14-6-4-13(17-2)5-7-14/h3-9H,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)sulfanyl-5-methylbenzonitrile?
2-(4-methoxyphenyl)sulfanyl-5-methylbenzonitrile has a molecular weight of 255.34 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)sulfanyl-5-methylbenzonitrile is sourced from PubChem (CID 114017345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).