2-methyl-4-methylsulfanylbenzonitrile

C9H9NS — CID 59186105

IUPAC2-methyl-4-methylsulfanylbenzonitrile
SMILESCSc1ccc(C#N)c(C)c1
InChIInChI=1S/C9H9NS/c1-7-5-9(11-2)4-3-8(7)6-10/h3-5H,1-2H3
InChIKeyNRXOILPYFSPPSX-UHFFFAOYSA-N
MW163.24 g/mol
LogP2.59
Rot. Bonds1

About 2-methyl-4-methylsulfanylbenzonitrile

2-methyl-4-methylsulfanylbenzonitrile (PubChem CID 59186105) has the molecular formula C9H9NS and a molecular weight of 163.24 g/mol. Its IUPAC name is 2-methyl-4-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-methyl-4-methylsulfanylbenzonitrile
PubChem CID59186105
Molecular FormulaC9H9NS
Molecular Weight163.24 g/mol
Exact Mass163.05
IUPAC Name2-methyl-4-methylsulfanylbenzonitrile
SMILESCSc1ccc(C#N)c(C)c1
InChIInChI=1S/C9H9NS/c1-7-5-9(11-2)4-3-8(7)6-10/h3-5H,1-2H3
InChIKeyNRXOILPYFSPPSX-UHFFFAOYSA-N
XLogP2.59
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-methylsulfanylbenzonitrile?
The IUPAC name of 2-methyl-4-methylsulfanylbenzonitrile (CID 59186105) is 2-methyl-4-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-methyl-4-methylsulfanylbenzonitrile?
The canonical SMILES for 2-methyl-4-methylsulfanylbenzonitrile is CSc1ccc(C#N)c(C)c1.
What is the InChIKey of 2-methyl-4-methylsulfanylbenzonitrile?
The InChIKey is NRXOILPYFSPPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS/c1-7-5-9(11-2)4-3-8(7)6-10/h3-5H,1-2H3.
What are the key properties of 2-methyl-4-methylsulfanylbenzonitrile?
2-methyl-4-methylsulfanylbenzonitrile has a molecular weight of 163.24 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-methylsulfanylbenzonitrile is sourced from PubChem (CID 59186105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).