1-bromo-4-[difluoro(methylsulfanyl)methoxy]benzene

C8H7BrF2OS — CID 11032879

IUPAC1-bromo-4-[difluoro(methylsulfanyl)methoxy]benzene
SMILESCSC(F)(F)Oc1ccc(Br)cc1
InChIInChI=1S/C8H7BrF2OS/c1-13-8(10,11)12-7-4-2-6(9)3-5-7/h2-5H,1H3
InChIKeyJVBLIUGDCOXPEB-UHFFFAOYSA-N
MW269.11 g/mol
LogP3.74
Rot. Bonds3

About 1-bromo-4-[difluoro(methylsulfanyl)methoxy]benzene

1-bromo-4-[difluoro(methylsulfanyl)methoxy]benzene (PubChem CID 11032879) has the molecular formula C8H7BrF2OS and a molecular weight of 269.11 g/mol. Its IUPAC name is 1-bromo-4-[difluoro(methylsulfanyl)methoxy]benzene.

Molecular Properties

Compound Name1-bromo-4-[difluoro(methylsulfanyl)methoxy]benzene
PubChem CID11032879
Molecular FormulaC8H7BrF2OS
Molecular Weight269.11 g/mol
Exact Mass267.94
IUPAC Name1-bromo-4-[difluoro(methylsulfanyl)methoxy]benzene
SMILESCSC(F)(F)Oc1ccc(Br)cc1
InChIInChI=1S/C8H7BrF2OS/c1-13-8(10,11)12-7-4-2-6(9)3-5-7/h2-5H,1H3
InChIKeyJVBLIUGDCOXPEB-UHFFFAOYSA-N
XLogP3.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.11
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[difluoro(methylsulfanyl)methoxy]benzene?
The IUPAC name of 1-bromo-4-[difluoro(methylsulfanyl)methoxy]benzene (CID 11032879) is 1-bromo-4-[difluoro(methylsulfanyl)methoxy]benzene.
What is the SMILES notation for 1-bromo-4-[difluoro(methylsulfanyl)methoxy]benzene?
The canonical SMILES for 1-bromo-4-[difluoro(methylsulfanyl)methoxy]benzene is CSC(F)(F)Oc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[difluoro(methylsulfanyl)methoxy]benzene?
The InChIKey is JVBLIUGDCOXPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF2OS/c1-13-8(10,11)12-7-4-2-6(9)3-5-7/h2-5H,1H3.
What are the key properties of 1-bromo-4-[difluoro(methylsulfanyl)methoxy]benzene?
1-bromo-4-[difluoro(methylsulfanyl)methoxy]benzene has a molecular weight of 269.11 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[difluoro(methylsulfanyl)methoxy]benzene is sourced from PubChem (CID 11032879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).