3-methyl-4-(naphthalen-2-ylsulfanylmethyl)benzonitrile

C19H15NS — CID 114483987

IUPAC3-methyl-4-(naphthalen-2-ylsulfanylmethyl)benzonitrile
SMILESCc1cc(C#N)ccc1CSc1ccc2ccccc2c1
InChIInChI=1S/C19H15NS/c1-14-10-15(12-20)6-7-18(14)13-21-19-9-8-16-4-2-3-5-17(16)11-19/h2-11H,13H2,1H3
InChIKeyXDDBKHYXLUYWLF-UHFFFAOYSA-N
MW289.40 g/mol
LogP5.31
Rot. Bonds3

About 3-methyl-4-(naphthalen-2-ylsulfanylmethyl)benzonitrile

3-methyl-4-(naphthalen-2-ylsulfanylmethyl)benzonitrile (PubChem CID 114483987) has the molecular formula C19H15NS and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-methyl-4-(naphthalen-2-ylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name3-methyl-4-(naphthalen-2-ylsulfanylmethyl)benzonitrile
PubChem CID114483987
Molecular FormulaC19H15NS
Molecular Weight289.40 g/mol
Exact Mass289.09
IUPAC Name3-methyl-4-(naphthalen-2-ylsulfanylmethyl)benzonitrile
SMILESCc1cc(C#N)ccc1CSc1ccc2ccccc2c1
InChIInChI=1S/C19H15NS/c1-14-10-15(12-20)6-7-18(14)13-21-19-9-8-16-4-2-3-5-17(16)11-19/h2-11H,13H2,1H3
InChIKeyXDDBKHYXLUYWLF-UHFFFAOYSA-N
XLogP5.31
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.40
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(naphthalen-2-ylsulfanylmethyl)benzonitrile
CID 7571368
4-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-methylbenzonitrile
CID 114483966
4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483954
3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
CID 114483968
4-(ethylsulfanylmethyl)-3-methylbenzonitrile
CID 114483972
4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114484025
4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483915
4-amino-3-[(2-methylphenyl)methylsulfanyl]benzonitrile
CID 113444413
4-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483936
4-(3-hydroxypropylsulfanylmethyl)-3-methylbenzonitrile
CID 114484031
2-(naphthalen-2-ylsulfanylmethyl)benzoic acid
CID 22683037
4-[(4-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481488

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(naphthalen-2-ylsulfanylmethyl)benzonitrile?
The IUPAC name of 3-methyl-4-(naphthalen-2-ylsulfanylmethyl)benzonitrile (CID 114483987) is 3-methyl-4-(naphthalen-2-ylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 3-methyl-4-(naphthalen-2-ylsulfanylmethyl)benzonitrile?
The canonical SMILES for 3-methyl-4-(naphthalen-2-ylsulfanylmethyl)benzonitrile is Cc1cc(C#N)ccc1CSc1ccc2ccccc2c1.
What is the InChIKey of 3-methyl-4-(naphthalen-2-ylsulfanylmethyl)benzonitrile?
The InChIKey is XDDBKHYXLUYWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NS/c1-14-10-15(12-20)6-7-18(14)13-21-19-9-8-16-4-2-3-5-17(16)11-19/h2-11H,13H2,1H3.
What are the key properties of 3-methyl-4-(naphthalen-2-ylsulfanylmethyl)benzonitrile?
3-methyl-4-(naphthalen-2-ylsulfanylmethyl)benzonitrile has a molecular weight of 289.40 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(naphthalen-2-ylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 114483987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).