1,2-dichloro-3-(fluoromethylsulfanyl)-4-isocyanatobenzene

C8H4Cl2FNOS — CID 21332261

IUPAC1,2-dichloro-3-(fluoromethylsulfanyl)-4-isocyanatobenzene
SMILESO=C=Nc1ccc(Cl)c(Cl)c1SCF
InChIInChI=1S/C8H4Cl2FNOS/c9-5-1-2-6(12-4-13)8(7(5)10)14-3-11/h1-2H,3H2
InChIKeyZEKOPZXNLMYBLS-UHFFFAOYSA-N
MW252.10 g/mol
LogP3.98
Rot. Bonds3

About 1,2-dichloro-3-(fluoromethylsulfanyl)-4-isocyanatobenzene

1,2-dichloro-3-(fluoromethylsulfanyl)-4-isocyanatobenzene (PubChem CID 21332261) has the molecular formula C8H4Cl2FNOS and a molecular weight of 252.10 g/mol. Its IUPAC name is 1,2-dichloro-3-(fluoromethylsulfanyl)-4-isocyanatobenzene.

Molecular Properties

Compound Name1,2-dichloro-3-(fluoromethylsulfanyl)-4-isocyanatobenzene
PubChem CID21332261
Molecular FormulaC8H4Cl2FNOS
Molecular Weight252.10 g/mol
Exact Mass250.94
IUPAC Name1,2-dichloro-3-(fluoromethylsulfanyl)-4-isocyanatobenzene
SMILESO=C=Nc1ccc(Cl)c(Cl)c1SCF
InChIInChI=1S/C8H4Cl2FNOS/c9-5-1-2-6(12-4-13)8(7(5)10)14-3-11/h1-2H,3H2
InChIKeyZEKOPZXNLMYBLS-UHFFFAOYSA-N
XLogP3.98
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.10
LogP ≤ 53.98
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 1,2-dichloro-3-(fluoromethylsulfanyl)-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 1,2-dichloro-3-(fluoromethylsulfanyl)-4-isocyanatobenzene?
The IUPAC name of 1,2-dichloro-3-(fluoromethylsulfanyl)-4-isocyanatobenzene (CID 21332261) is 1,2-dichloro-3-(fluoromethylsulfanyl)-4-isocyanatobenzene.
What is the SMILES notation for 1,2-dichloro-3-(fluoromethylsulfanyl)-4-isocyanatobenzene?
The canonical SMILES for 1,2-dichloro-3-(fluoromethylsulfanyl)-4-isocyanatobenzene is O=C=Nc1ccc(Cl)c(Cl)c1SCF.
What is the InChIKey of 1,2-dichloro-3-(fluoromethylsulfanyl)-4-isocyanatobenzene?
The InChIKey is ZEKOPZXNLMYBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2FNOS/c9-5-1-2-6(12-4-13)8(7(5)10)14-3-11/h1-2H,3H2.
What are the key properties of 1,2-dichloro-3-(fluoromethylsulfanyl)-4-isocyanatobenzene?
1,2-dichloro-3-(fluoromethylsulfanyl)-4-isocyanatobenzene has a molecular weight of 252.10 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-3-(fluoromethylsulfanyl)-4-isocyanatobenzene is sourced from PubChem (CID 21332261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).