4-chloro-2-cyclohexa-2,4-dien-1-yl-1-isothiocyanatobenzene

C13H10ClNS — CID 163660101

IUPAC4-chloro-2-cyclohexa-2,4-dien-1-yl-1-isothiocyanatobenzene
SMILESS=C=Nc1ccc(Cl)cc1C1C=CC=CC1
InChIInChI=1S/C13H10ClNS/c14-11-6-7-13(15-9-16)12(8-11)10-4-2-1-3-5-10/h1-4,6-8,10H,5H2
InChIKeyITQVLNZIHVMFCW-UHFFFAOYSA-N
MW247.75 g/mol
LogP4.67
Rot. Bonds2

About 4-chloro-2-cyclohexa-2,4-dien-1-yl-1-isothiocyanatobenzene

4-chloro-2-cyclohexa-2,4-dien-1-yl-1-isothiocyanatobenzene (PubChem CID 163660101) has the molecular formula C13H10ClNS and a molecular weight of 247.75 g/mol. Its IUPAC name is 4-chloro-2-cyclohexa-2,4-dien-1-yl-1-isothiocyanatobenzene.

Molecular Properties

Compound Name4-chloro-2-cyclohexa-2,4-dien-1-yl-1-isothiocyanatobenzene
PubChem CID163660101
Molecular FormulaC13H10ClNS
Molecular Weight247.75 g/mol
Exact Mass247.02
IUPAC Name4-chloro-2-cyclohexa-2,4-dien-1-yl-1-isothiocyanatobenzene
SMILESS=C=Nc1ccc(Cl)cc1C1C=CC=CC1
InChIInChI=1S/C13H10ClNS/c14-11-6-7-13(15-9-16)12(8-11)10-4-2-1-3-5-10/h1-4,6-8,10H,5H2
InChIKeyITQVLNZIHVMFCW-UHFFFAOYSA-N
XLogP4.67
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-2-cyclohexa-2,4-dien-1-yl-1-isothiocyanatobenzene 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-cyclohexa-2,4-dien-1-yl-1-isothiocyanatobenzene?
The IUPAC name of 4-chloro-2-cyclohexa-2,4-dien-1-yl-1-isothiocyanatobenzene (CID 163660101) is 4-chloro-2-cyclohexa-2,4-dien-1-yl-1-isothiocyanatobenzene.
What is the SMILES notation for 4-chloro-2-cyclohexa-2,4-dien-1-yl-1-isothiocyanatobenzene?
The canonical SMILES for 4-chloro-2-cyclohexa-2,4-dien-1-yl-1-isothiocyanatobenzene is S=C=Nc1ccc(Cl)cc1C1C=CC=CC1.
What is the InChIKey of 4-chloro-2-cyclohexa-2,4-dien-1-yl-1-isothiocyanatobenzene?
The InChIKey is ITQVLNZIHVMFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNS/c14-11-6-7-13(15-9-16)12(8-11)10-4-2-1-3-5-10/h1-4,6-8,10H,5H2.
What are the key properties of 4-chloro-2-cyclohexa-2,4-dien-1-yl-1-isothiocyanatobenzene?
4-chloro-2-cyclohexa-2,4-dien-1-yl-1-isothiocyanatobenzene has a molecular weight of 247.75 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-cyclohexa-2,4-dien-1-yl-1-isothiocyanatobenzene is sourced from PubChem (CID 163660101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).