4-benzylsulfanyl-2-methoxybenzonitrile

C15H13NOS — CID 156555292

IUPAC4-benzylsulfanyl-2-methoxybenzonitrile
SMILESCOc1cc(SCc2ccccc2)ccc1C#N
InChIInChI=1S/C15H13NOS/c1-17-15-9-14(8-7-13(15)10-16)18-11-12-5-3-2-4-6-12/h2-9H,11H2,1H3
InChIKeyFEVXUQSOJAXAMJ-UHFFFAOYSA-N
MW255.34 g/mol
LogP3.86
Rot. Bonds4

About 4-benzylsulfanyl-2-methoxybenzonitrile

4-benzylsulfanyl-2-methoxybenzonitrile (PubChem CID 156555292) has the molecular formula C15H13NOS and a molecular weight of 255.34 g/mol. Its IUPAC name is 4-benzylsulfanyl-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-benzylsulfanyl-2-methoxybenzonitrile
PubChem CID156555292
Molecular FormulaC15H13NOS
Molecular Weight255.34 g/mol
Exact Mass255.07
IUPAC Name4-benzylsulfanyl-2-methoxybenzonitrile
SMILESCOc1cc(SCc2ccccc2)ccc1C#N
InChIInChI=1S/C15H13NOS/c1-17-15-9-14(8-7-13(15)10-16)18-11-12-5-3-2-4-6-12/h2-9H,11H2,1H3
InChIKeyFEVXUQSOJAXAMJ-UHFFFAOYSA-N
XLogP3.86
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-4-methylsulfanylbenzonitrile
CID 91881052
2-methoxy-4-(phenylmethoxymethyl)benzonitrile
CID 106788482
5-[(3-hydroxyphenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 104590579
5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 65342026
2-methoxy-5-(phenylmethoxymethyl)benzonitrile
CID 65343797
2-methoxy-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzonitrile
CID 106791672
2-methoxy-5-[(2-phenylsulfanylethylamino)methyl]benzonitrile
CID 65340709
2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile
CID 106791640
4-(iodomethyl)-2-methoxybenzonitrile
CID 106794525
4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791711
4-[(2-amino-4-methylphenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791472
2-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile
CID 62947000

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-2-methoxybenzonitrile?
The IUPAC name of 4-benzylsulfanyl-2-methoxybenzonitrile (CID 156555292) is 4-benzylsulfanyl-2-methoxybenzonitrile.
What is the SMILES notation for 4-benzylsulfanyl-2-methoxybenzonitrile?
The canonical SMILES for 4-benzylsulfanyl-2-methoxybenzonitrile is COc1cc(SCc2ccccc2)ccc1C#N.
What is the InChIKey of 4-benzylsulfanyl-2-methoxybenzonitrile?
The InChIKey is FEVXUQSOJAXAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NOS/c1-17-15-9-14(8-7-13(15)10-16)18-11-12-5-3-2-4-6-12/h2-9H,11H2,1H3.
What are the key properties of 4-benzylsulfanyl-2-methoxybenzonitrile?
4-benzylsulfanyl-2-methoxybenzonitrile has a molecular weight of 255.34 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-2-methoxybenzonitrile is sourced from PubChem (CID 156555292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).