1-bromo-3-(difluoromethoxy)-5-methylsulfanylbenzene

C8H7BrF2OS — CID 121227926

IUPAC1-bromo-3-(difluoromethoxy)-5-methylsulfanylbenzene
SMILESCSc1cc(Br)cc(OC(F)F)c1
InChIInChI=1S/C8H7BrF2OS/c1-13-7-3-5(9)2-6(4-7)12-8(10)11/h2-4,8H,1H3
InChIKeyFXPMCTRAHJFTFO-UHFFFAOYSA-N
MW269.11 g/mol
LogP3.77
Rot. Bonds3

About 1-bromo-3-(difluoromethoxy)-5-methylsulfanylbenzene

1-bromo-3-(difluoromethoxy)-5-methylsulfanylbenzene (PubChem CID 121227926) has the molecular formula C8H7BrF2OS and a molecular weight of 269.11 g/mol. Its IUPAC name is 1-bromo-3-(difluoromethoxy)-5-methylsulfanylbenzene.

Molecular Properties

Compound Name1-bromo-3-(difluoromethoxy)-5-methylsulfanylbenzene
PubChem CID121227926
Molecular FormulaC8H7BrF2OS
Molecular Weight269.11 g/mol
Exact Mass267.94
IUPAC Name1-bromo-3-(difluoromethoxy)-5-methylsulfanylbenzene
SMILESCSc1cc(Br)cc(OC(F)F)c1
InChIInChI=1S/C8H7BrF2OS/c1-13-7-3-5(9)2-6(4-7)12-8(10)11/h2-4,8H,1H3
InChIKeyFXPMCTRAHJFTFO-UHFFFAOYSA-N
XLogP3.77
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 ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-bromo-3-ethoxy-5-methylsulfanylbenzene
CID 164894269
1-bromo-3-tert-butyl-5-(difluoromethoxy)benzene
CID 164739424
3-bromo-5-(difluoromethoxy)benzenethiol
CID 121227931
1-bromo-3-(difluoromethoxy)-5-(trifluoromethyl)benzene
CID 75365408
1-bromo-3-(2-methoxyethoxy)-5-methylsulfanylbenzene
CID 162523352
1-[3-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazole
CID 175299041
1-bromo-4-(difluoromethoxy)-2-methylsulfanylbenzene
CID 119015899
2-bromo-1-[3-bromo-5-(difluoromethoxy)phenyl]propan-1-one
CID 118832442
N-(3-bromo-5-propan-2-yloxyphenyl)sulfanylmethanamine
CID 166983057
N-[3-bromo-5-(difluoromethoxy)phenyl]formamide
CID 168653986
1,3-dibromo-5-propan-2-yloxybenzene
CID 50998234
2-bromo-1,3-dichloro-5-(difluoromethoxy)benzene
CID 171032891

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(difluoromethoxy)-5-methylsulfanylbenzene?
The IUPAC name of 1-bromo-3-(difluoromethoxy)-5-methylsulfanylbenzene (CID 121227926) is 1-bromo-3-(difluoromethoxy)-5-methylsulfanylbenzene.
What is the SMILES notation for 1-bromo-3-(difluoromethoxy)-5-methylsulfanylbenzene?
The canonical SMILES for 1-bromo-3-(difluoromethoxy)-5-methylsulfanylbenzene is CSc1cc(Br)cc(OC(F)F)c1.
What is the InChIKey of 1-bromo-3-(difluoromethoxy)-5-methylsulfanylbenzene?
The InChIKey is FXPMCTRAHJFTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF2OS/c1-13-7-3-5(9)2-6(4-7)12-8(10)11/h2-4,8H,1H3.
What are the key properties of 1-bromo-3-(difluoromethoxy)-5-methylsulfanylbenzene?
1-bromo-3-(difluoromethoxy)-5-methylsulfanylbenzene has a molecular weight of 269.11 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(difluoromethoxy)-5-methylsulfanylbenzene is sourced from PubChem (CID 121227926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).