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

C8H4BrF2NOS — CID 88700010

IUPAC4-bromo-2-(difluoromethylsulfanyl)-1-isocyanatobenzene
SMILESO=C=Nc1ccc(Br)cc1SC(F)F
InChIInChI=1S/C8H4BrF2NOS/c9-5-1-2-6(12-4-13)7(3-5)14-8(10)11/h1-3,8H
InChIKeyPVXNZRGHVDHSSY-UHFFFAOYSA-N
MW280.09 g/mol
LogP3.73
Rot. Bonds3

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

4-bromo-2-(difluoromethylsulfanyl)-1-isocyanatobenzene (PubChem CID 88700010) has the molecular formula C8H4BrF2NOS and a molecular weight of 280.09 g/mol. Its IUPAC name is 4-bromo-2-(difluoromethylsulfanyl)-1-isocyanatobenzene.

Molecular Properties

Compound Name4-bromo-2-(difluoromethylsulfanyl)-1-isocyanatobenzene
PubChem CID88700010
Molecular FormulaC8H4BrF2NOS
Molecular Weight280.09 g/mol
Exact Mass278.92
IUPAC Name4-bromo-2-(difluoromethylsulfanyl)-1-isocyanatobenzene
SMILESO=C=Nc1ccc(Br)cc1SC(F)F
InChIInChI=1S/C8H4BrF2NOS/c9-5-1-2-6(12-4-13)7(3-5)14-8(10)11/h1-3,8H
InChIKeyPVXNZRGHVDHSSY-UHFFFAOYSA-N
XLogP3.73
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.09
LogP ≤ 53.73
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(difluoromethylsulfanyl)-1-isocyanatobenzene?
The IUPAC name of 4-bromo-2-(difluoromethylsulfanyl)-1-isocyanatobenzene (CID 88700010) is 4-bromo-2-(difluoromethylsulfanyl)-1-isocyanatobenzene.
What is the SMILES notation for 4-bromo-2-(difluoromethylsulfanyl)-1-isocyanatobenzene?
The canonical SMILES for 4-bromo-2-(difluoromethylsulfanyl)-1-isocyanatobenzene is O=C=Nc1ccc(Br)cc1SC(F)F.
What is the InChIKey of 4-bromo-2-(difluoromethylsulfanyl)-1-isocyanatobenzene?
The InChIKey is PVXNZRGHVDHSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF2NOS/c9-5-1-2-6(12-4-13)7(3-5)14-8(10)11/h1-3,8H.
What are the key properties of 4-bromo-2-(difluoromethylsulfanyl)-1-isocyanatobenzene?
4-bromo-2-(difluoromethylsulfanyl)-1-isocyanatobenzene has a molecular weight of 280.09 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(difluoromethylsulfanyl)-1-isocyanatobenzene is sourced from PubChem (CID 88700010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).