4-chloro-2-ethylsulfanylbenzonitrile

C9H8ClNS — CID 63093068

IUPAC4-chloro-2-ethylsulfanylbenzonitrile
SMILESCCSc1cc(Cl)ccc1C#N
InChIInChI=1S/C9H8ClNS/c1-2-12-9-5-8(10)4-3-7(9)6-11/h3-5H,2H2,1H3
InChIKeyGRHBZLMSFYUMQP-UHFFFAOYSA-N
MW197.69 g/mol
LogP3.32
Rot. Bonds2

About 4-chloro-2-ethylsulfanylbenzonitrile

4-chloro-2-ethylsulfanylbenzonitrile (PubChem CID 63093068) has the molecular formula C9H8ClNS and a molecular weight of 197.69 g/mol. Its IUPAC name is 4-chloro-2-ethylsulfanylbenzonitrile.

Molecular Properties

Compound Name4-chloro-2-ethylsulfanylbenzonitrile
PubChem CID63093068
Molecular FormulaC9H8ClNS
Molecular Weight197.69 g/mol
Exact Mass197.01
IUPAC Name4-chloro-2-ethylsulfanylbenzonitrile
SMILESCCSc1cc(Cl)ccc1C#N
InChIInChI=1S/C9H8ClNS/c1-2-12-9-5-8(10)4-3-7(9)6-11/h3-5H,2H2,1H3
InChIKeyGRHBZLMSFYUMQP-UHFFFAOYSA-N
XLogP3.32
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.69
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-chloro-2-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-chloro-2-ethylsulfanylbenzonitrile?
The IUPAC name of 4-chloro-2-ethylsulfanylbenzonitrile (CID 63093068) is 4-chloro-2-ethylsulfanylbenzonitrile.
What is the SMILES notation for 4-chloro-2-ethylsulfanylbenzonitrile?
The canonical SMILES for 4-chloro-2-ethylsulfanylbenzonitrile is CCSc1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-ethylsulfanylbenzonitrile?
The InChIKey is GRHBZLMSFYUMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNS/c1-2-12-9-5-8(10)4-3-7(9)6-11/h3-5H,2H2,1H3.
What are the key properties of 4-chloro-2-ethylsulfanylbenzonitrile?
4-chloro-2-ethylsulfanylbenzonitrile has a molecular weight of 197.69 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethylsulfanylbenzonitrile is sourced from PubChem (CID 63093068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).