1-methylsulfanylnaphthalene-2-carbonitrile

C12H9NS — CID 70547586

IUPAC1-methylsulfanylnaphthalene-2-carbonitrile
SMILESCSc1c(C#N)ccc2ccccc12
InChIInChI=1S/C12H9NS/c1-14-12-10(8-13)7-6-9-4-2-3-5-11(9)12/h2-7H,1H3
InChIKeyIPIZOWWDARWEHT-UHFFFAOYSA-N
MW199.28 g/mol
LogP3.43
Rot. Bonds1

About 1-methylsulfanylnaphthalene-2-carbonitrile

1-methylsulfanylnaphthalene-2-carbonitrile (PubChem CID 70547586) has the molecular formula C12H9NS and a molecular weight of 199.28 g/mol. Its IUPAC name is 1-methylsulfanylnaphthalene-2-carbonitrile.

Molecular Properties

Compound Name1-methylsulfanylnaphthalene-2-carbonitrile
PubChem CID70547586
Molecular FormulaC12H9NS
Molecular Weight199.28 g/mol
Exact Mass199.05
IUPAC Name1-methylsulfanylnaphthalene-2-carbonitrile
SMILESCSc1c(C#N)ccc2ccccc12
InChIInChI=1S/C12H9NS/c1-14-12-10(8-13)7-6-9-4-2-3-5-11(9)12/h2-7H,1H3
InChIKeyIPIZOWWDARWEHT-UHFFFAOYSA-N
XLogP3.43
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanylnaphthalene-2-carbonitrile?
The IUPAC name of 1-methylsulfanylnaphthalene-2-carbonitrile (CID 70547586) is 1-methylsulfanylnaphthalene-2-carbonitrile.
What is the SMILES notation for 1-methylsulfanylnaphthalene-2-carbonitrile?
The canonical SMILES for 1-methylsulfanylnaphthalene-2-carbonitrile is CSc1c(C#N)ccc2ccccc12.
What is the InChIKey of 1-methylsulfanylnaphthalene-2-carbonitrile?
The InChIKey is IPIZOWWDARWEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NS/c1-14-12-10(8-13)7-6-9-4-2-3-5-11(9)12/h2-7H,1H3.
What are the key properties of 1-methylsulfanylnaphthalene-2-carbonitrile?
1-methylsulfanylnaphthalene-2-carbonitrile has a molecular weight of 199.28 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanylnaphthalene-2-carbonitrile is sourced from PubChem (CID 70547586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).