2-(trichloromethylsulfanyl)benzonitrile

C8H4Cl3NS — CID 21224770

IUPAC2-(trichloromethylsulfanyl)benzonitrile
SMILESN#Cc1ccccc1SC(Cl)(Cl)Cl
InChIInChI=1S/C8H4Cl3NS/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-4H
InChIKeyZTOXLVBHZDLZOO-UHFFFAOYSA-N
MW252.55 g/mol
LogP3.98
Rot. Bonds1

About 2-(trichloromethylsulfanyl)benzonitrile

2-(trichloromethylsulfanyl)benzonitrile (PubChem CID 21224770) has the molecular formula C8H4Cl3NS and a molecular weight of 252.55 g/mol. Its IUPAC name is 2-(trichloromethylsulfanyl)benzonitrile.

Molecular Properties

Compound Name2-(trichloromethylsulfanyl)benzonitrile
PubChem CID21224770
Molecular FormulaC8H4Cl3NS
Molecular Weight252.55 g/mol
Exact Mass250.91
IUPAC Name2-(trichloromethylsulfanyl)benzonitrile
SMILESN#Cc1ccccc1SC(Cl)(Cl)Cl
InChIInChI=1S/C8H4Cl3NS/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-4H
InChIKeyZTOXLVBHZDLZOO-UHFFFAOYSA-N
XLogP3.98
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.55
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(trichloromethylsulfanyl)benzonitrile?
The IUPAC name of 2-(trichloromethylsulfanyl)benzonitrile (CID 21224770) is 2-(trichloromethylsulfanyl)benzonitrile.
What is the SMILES notation for 2-(trichloromethylsulfanyl)benzonitrile?
The canonical SMILES for 2-(trichloromethylsulfanyl)benzonitrile is N#Cc1ccccc1SC(Cl)(Cl)Cl.
What is the InChIKey of 2-(trichloromethylsulfanyl)benzonitrile?
The InChIKey is ZTOXLVBHZDLZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl3NS/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-4H.
What are the key properties of 2-(trichloromethylsulfanyl)benzonitrile?
2-(trichloromethylsulfanyl)benzonitrile has a molecular weight of 252.55 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trichloromethylsulfanyl)benzonitrile is sourced from PubChem (CID 21224770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).