2-chloro-1-(difluoromethylsulfanyl)-4-isocyanatobenzene

C8H4ClF2NOS — CID 54108340

IUPAC2-chloro-1-(difluoromethylsulfanyl)-4-isocyanatobenzene
SMILESO=C=Nc1ccc(SC(F)F)c(Cl)c1
InChIInChI=1S/C8H4ClF2NOS/c9-6-3-5(12-4-13)1-2-7(6)14-8(10)11/h1-3,8H
InChIKeyNFICFOBCAFQOFJ-UHFFFAOYSA-N
MW235.64 g/mol
LogP3.62
Rot. Bonds3

About 2-chloro-1-(difluoromethylsulfanyl)-4-isocyanatobenzene

2-chloro-1-(difluoromethylsulfanyl)-4-isocyanatobenzene (PubChem CID 54108340) has the molecular formula C8H4ClF2NOS and a molecular weight of 235.64 g/mol. Its IUPAC name is 2-chloro-1-(difluoromethylsulfanyl)-4-isocyanatobenzene.

Molecular Properties

Compound Name2-chloro-1-(difluoromethylsulfanyl)-4-isocyanatobenzene
PubChem CID54108340
Molecular FormulaC8H4ClF2NOS
Molecular Weight235.64 g/mol
Exact Mass234.97
IUPAC Name2-chloro-1-(difluoromethylsulfanyl)-4-isocyanatobenzene
SMILESO=C=Nc1ccc(SC(F)F)c(Cl)c1
InChIInChI=1S/C8H4ClF2NOS/c9-6-3-5(12-4-13)1-2-7(6)14-8(10)11/h1-3,8H
InChIKeyNFICFOBCAFQOFJ-UHFFFAOYSA-N
XLogP3.62
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.64
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-1-(difluoromethylsulfanyl)-4-isocyanatobenzene 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 2-chloro-1-(difluoromethylsulfanyl)-4-isocyanatobenzene?
The IUPAC name of 2-chloro-1-(difluoromethylsulfanyl)-4-isocyanatobenzene (CID 54108340) is 2-chloro-1-(difluoromethylsulfanyl)-4-isocyanatobenzene.
What is the SMILES notation for 2-chloro-1-(difluoromethylsulfanyl)-4-isocyanatobenzene?
The canonical SMILES for 2-chloro-1-(difluoromethylsulfanyl)-4-isocyanatobenzene is O=C=Nc1ccc(SC(F)F)c(Cl)c1.
What is the InChIKey of 2-chloro-1-(difluoromethylsulfanyl)-4-isocyanatobenzene?
The InChIKey is NFICFOBCAFQOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF2NOS/c9-6-3-5(12-4-13)1-2-7(6)14-8(10)11/h1-3,8H.
What are the key properties of 2-chloro-1-(difluoromethylsulfanyl)-4-isocyanatobenzene?
2-chloro-1-(difluoromethylsulfanyl)-4-isocyanatobenzene has a molecular weight of 235.64 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(difluoromethylsulfanyl)-4-isocyanatobenzene is sourced from PubChem (CID 54108340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).