4-ethylsulfanylbenzonitrile

C9H9NS — CID 21262891

IUPAC4-ethylsulfanylbenzonitrile
SMILESCCSc1ccc(C#N)cc1
InChIInChI=1S/C9H9NS/c1-2-11-9-5-3-8(7-10)4-6-9/h3-6H,2H2,1H3
InChIKeyDPBHJRQNISIVHM-UHFFFAOYSA-N
MW163.24 g/mol
LogP2.67
Rot. Bonds2

About 4-ethylsulfanylbenzonitrile

4-ethylsulfanylbenzonitrile (PubChem CID 21262891) has the molecular formula C9H9NS and a molecular weight of 163.24 g/mol. Its IUPAC name is 4-ethylsulfanylbenzonitrile.

Molecular Properties

Compound Name4-ethylsulfanylbenzonitrile
PubChem CID21262891
Molecular FormulaC9H9NS
Molecular Weight163.24 g/mol
Exact Mass163.05
IUPAC Name4-ethylsulfanylbenzonitrile
SMILESCCSc1ccc(C#N)cc1
InChIInChI=1S/C9H9NS/c1-2-11-9-5-3-8(7-10)4-6-9/h3-6H,2H2,1H3
InChIKeyDPBHJRQNISIVHM-UHFFFAOYSA-N
XLogP2.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-ethylsulfanylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanylbenzonitrile?
The IUPAC name of 4-ethylsulfanylbenzonitrile (CID 21262891) is 4-ethylsulfanylbenzonitrile.
What is the SMILES notation for 4-ethylsulfanylbenzonitrile?
The canonical SMILES for 4-ethylsulfanylbenzonitrile is CCSc1ccc(C#N)cc1.
What is the InChIKey of 4-ethylsulfanylbenzonitrile?
The InChIKey is DPBHJRQNISIVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS/c1-2-11-9-5-3-8(7-10)4-6-9/h3-6H,2H2,1H3.
What are the key properties of 4-ethylsulfanylbenzonitrile?
4-ethylsulfanylbenzonitrile has a molecular weight of 163.24 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanylbenzonitrile is sourced from PubChem (CID 21262891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).