4-methylsulfanylbenzonitrile

C8H7NS — CID 590960

IUPAC4-methylsulfanylbenzonitrile
SMILESCSc1ccc(C#N)cc1
InChIInChI=1S/C8H7NS/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,1H3
InChIKeyRPVGEEHGKIFQFO-UHFFFAOYSA-N
MW149.22 g/mol
LogP2.28
Rot. Bonds1

About 4-methylsulfanylbenzonitrile

4-methylsulfanylbenzonitrile (PubChem CID 590960) has the molecular formula C8H7NS and a molecular weight of 149.22 g/mol. Its IUPAC name is 4-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name4-methylsulfanylbenzonitrile
PubChem CID590960
Molecular FormulaC8H7NS
Molecular Weight149.22 g/mol
Exact Mass149.03
IUPAC Name4-methylsulfanylbenzonitrile
SMILESCSc1ccc(C#N)cc1
InChIInChI=1S/C8H7NS/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,1H3
InChIKeyRPVGEEHGKIFQFO-UHFFFAOYSA-N
XLogP2.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.22
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanylbenzonitrile?
The IUPAC name of 4-methylsulfanylbenzonitrile (CID 590960) is 4-methylsulfanylbenzonitrile.
What is the SMILES notation for 4-methylsulfanylbenzonitrile?
The canonical SMILES for 4-methylsulfanylbenzonitrile is CSc1ccc(C#N)cc1.
What is the InChIKey of 4-methylsulfanylbenzonitrile?
The InChIKey is RPVGEEHGKIFQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,1H3.
What are the key properties of 4-methylsulfanylbenzonitrile?
4-methylsulfanylbenzonitrile has a molecular weight of 149.22 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanylbenzonitrile is sourced from PubChem (CID 590960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).