2-chloro-4-isothiocyanatobenzonitrile

C8H3ClN2S — CID 18915793

IUPAC2-chloro-4-isothiocyanatobenzonitrile
SMILESN#Cc1ccc(N=C=S)cc1Cl
InChIInChI=1S/C8H3ClN2S/c9-8-3-7(11-5-12)2-1-6(8)4-10/h1-3H
InChIKeyCAOBPKIQMNOCBO-UHFFFAOYSA-N
MW194.65 g/mol
LogP2.95
Rot. Bonds1

About 2-chloro-4-isothiocyanatobenzonitrile

2-chloro-4-isothiocyanatobenzonitrile (PubChem CID 18915793) has the molecular formula C8H3ClN2S and a molecular weight of 194.65 g/mol. Its IUPAC name is 2-chloro-4-isothiocyanatobenzonitrile.

Molecular Properties

Compound Name2-chloro-4-isothiocyanatobenzonitrile
PubChem CID18915793
Molecular FormulaC8H3ClN2S
Molecular Weight194.65 g/mol
Exact Mass193.97
IUPAC Name2-chloro-4-isothiocyanatobenzonitrile
SMILESN#Cc1ccc(N=C=S)cc1Cl
InChIInChI=1S/C8H3ClN2S/c9-8-3-7(11-5-12)2-1-6(8)4-10/h1-3H
InChIKeyCAOBPKIQMNOCBO-UHFFFAOYSA-N
XLogP2.95
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.65
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-isothiocyanatobenzonitrile?
The IUPAC name of 2-chloro-4-isothiocyanatobenzonitrile (CID 18915793) is 2-chloro-4-isothiocyanatobenzonitrile.
What is the SMILES notation for 2-chloro-4-isothiocyanatobenzonitrile?
The canonical SMILES for 2-chloro-4-isothiocyanatobenzonitrile is N#Cc1ccc(N=C=S)cc1Cl.
What is the InChIKey of 2-chloro-4-isothiocyanatobenzonitrile?
The InChIKey is CAOBPKIQMNOCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClN2S/c9-8-3-7(11-5-12)2-1-6(8)4-10/h1-3H.
What are the key properties of 2-chloro-4-isothiocyanatobenzonitrile?
2-chloro-4-isothiocyanatobenzonitrile has a molecular weight of 194.65 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-isothiocyanatobenzonitrile is sourced from PubChem (CID 18915793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).