1-bromo-2-[bromo(difluoro)methyl]sulfanylbenzene

C7H4Br2F2S — CID 121461358

IUPAC1-bromo-2-[bromo(difluoro)methyl]sulfanylbenzene
SMILESFC(F)(Br)Sc1ccccc1Br
InChIInChI=1S/C7H4Br2F2S/c8-5-3-1-2-4-6(5)12-7(9,10)11/h1-4H
InChIKeyHLXVSOVYDMVNTL-UHFFFAOYSA-N
MW317.98 g/mol
LogP4.49
Rot. Bonds2

About 1-bromo-2-[bromo(difluoro)methyl]sulfanylbenzene

1-bromo-2-[bromo(difluoro)methyl]sulfanylbenzene (PubChem CID 121461358) has the molecular formula C7H4Br2F2S and a molecular weight of 317.98 g/mol. Its IUPAC name is 1-bromo-2-[bromo(difluoro)methyl]sulfanylbenzene.

Molecular Properties

Compound Name1-bromo-2-[bromo(difluoro)methyl]sulfanylbenzene
PubChem CID121461358
Molecular FormulaC7H4Br2F2S
Molecular Weight317.98 g/mol
Exact Mass315.84
IUPAC Name1-bromo-2-[bromo(difluoro)methyl]sulfanylbenzene
SMILESFC(F)(Br)Sc1ccccc1Br
InChIInChI=1S/C7H4Br2F2S/c8-5-3-1-2-4-6(5)12-7(9,10)11/h1-4H
InChIKeyHLXVSOVYDMVNTL-UHFFFAOYSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.98
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[bromo(difluoro)methyl]sulfanylbenzene?
The IUPAC name of 1-bromo-2-[bromo(difluoro)methyl]sulfanylbenzene (CID 121461358) is 1-bromo-2-[bromo(difluoro)methyl]sulfanylbenzene.
What is the SMILES notation for 1-bromo-2-[bromo(difluoro)methyl]sulfanylbenzene?
The canonical SMILES for 1-bromo-2-[bromo(difluoro)methyl]sulfanylbenzene is FC(F)(Br)Sc1ccccc1Br.
What is the InChIKey of 1-bromo-2-[bromo(difluoro)methyl]sulfanylbenzene?
The InChIKey is HLXVSOVYDMVNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Br2F2S/c8-5-3-1-2-4-6(5)12-7(9,10)11/h1-4H.
What are the key properties of 1-bromo-2-[bromo(difluoro)methyl]sulfanylbenzene?
1-bromo-2-[bromo(difluoro)methyl]sulfanylbenzene has a molecular weight of 317.98 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[bromo(difluoro)methyl]sulfanylbenzene is sourced from PubChem (CID 121461358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).