2-chloro-1-[chloro(fluoro)methyl]sulfanyl-4-isocyanatobenzene

C8H4Cl2FNOS — CID 54038306

IUPAC2-chloro-1-[chloro(fluoro)methyl]sulfanyl-4-isocyanatobenzene
SMILESO=C=Nc1ccc(SC(F)Cl)c(Cl)c1
InChIInChI=1S/C8H4Cl2FNOS/c9-6-3-5(12-4-13)1-2-7(6)14-8(10)11/h1-3,8H
InChIKeyLKNJWFPOTJMROF-UHFFFAOYSA-N
MW252.10 g/mol
LogP3.89
Rot. Bonds3

About 2-chloro-1-[chloro(fluoro)methyl]sulfanyl-4-isocyanatobenzene

2-chloro-1-[chloro(fluoro)methyl]sulfanyl-4-isocyanatobenzene (PubChem CID 54038306) has the molecular formula C8H4Cl2FNOS and a molecular weight of 252.10 g/mol. Its IUPAC name is 2-chloro-1-[chloro(fluoro)methyl]sulfanyl-4-isocyanatobenzene.

Molecular Properties

Compound Name2-chloro-1-[chloro(fluoro)methyl]sulfanyl-4-isocyanatobenzene
PubChem CID54038306
Molecular FormulaC8H4Cl2FNOS
Molecular Weight252.10 g/mol
Exact Mass250.94
IUPAC Name2-chloro-1-[chloro(fluoro)methyl]sulfanyl-4-isocyanatobenzene
SMILESO=C=Nc1ccc(SC(F)Cl)c(Cl)c1
InChIInChI=1S/C8H4Cl2FNOS/c9-6-3-5(12-4-13)1-2-7(6)14-8(10)11/h1-3,8H
InChIKeyLKNJWFPOTJMROF-UHFFFAOYSA-N
XLogP3.89
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 ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[chloro(fluoro)methyl]sulfanyl-4-isocyanatobenzene?
The IUPAC name of 2-chloro-1-[chloro(fluoro)methyl]sulfanyl-4-isocyanatobenzene (CID 54038306) is 2-chloro-1-[chloro(fluoro)methyl]sulfanyl-4-isocyanatobenzene.
What is the SMILES notation for 2-chloro-1-[chloro(fluoro)methyl]sulfanyl-4-isocyanatobenzene?
The canonical SMILES for 2-chloro-1-[chloro(fluoro)methyl]sulfanyl-4-isocyanatobenzene is O=C=Nc1ccc(SC(F)Cl)c(Cl)c1.
What is the InChIKey of 2-chloro-1-[chloro(fluoro)methyl]sulfanyl-4-isocyanatobenzene?
The InChIKey is LKNJWFPOTJMROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2FNOS/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-[chloro(fluoro)methyl]sulfanyl-4-isocyanatobenzene?
2-chloro-1-[chloro(fluoro)methyl]sulfanyl-4-isocyanatobenzene has a molecular weight of 252.10 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[chloro(fluoro)methyl]sulfanyl-4-isocyanatobenzene is sourced from PubChem (CID 54038306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).