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

C8H7BrF2S — CID 162523358

IUPAC1-bromo-3-(difluoromethyl)-5-methylsulfanylbenzene
SMILESCSc1cc(Br)cc(C(F)F)c1
InChIInChI=1S/C8H7BrF2S/c1-12-7-3-5(8(10)11)2-6(9)4-7/h2-4,8H,1H3
InChIKeyFFZHMDNVCLCNAA-UHFFFAOYSA-N
MW253.11 g/mol
LogP4.11
Rot. Bonds2

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

1-bromo-3-(difluoromethyl)-5-methylsulfanylbenzene (PubChem CID 162523358) has the molecular formula C8H7BrF2S and a molecular weight of 253.11 g/mol. Its IUPAC name is 1-bromo-3-(difluoromethyl)-5-methylsulfanylbenzene.

Molecular Properties

Compound Name1-bromo-3-(difluoromethyl)-5-methylsulfanylbenzene
PubChem CID162523358
Molecular FormulaC8H7BrF2S
Molecular Weight253.11 g/mol
Exact Mass251.94
IUPAC Name1-bromo-3-(difluoromethyl)-5-methylsulfanylbenzene
SMILESCSc1cc(Br)cc(C(F)F)c1
InChIInChI=1S/C8H7BrF2S/c1-12-7-3-5(8(10)11)2-6(9)4-7/h2-4,8H,1H3
InChIKeyFFZHMDNVCLCNAA-UHFFFAOYSA-N
XLogP4.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.11
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(difluoromethyl)-5-methylsulfanylbenzene?
The IUPAC name of 1-bromo-3-(difluoromethyl)-5-methylsulfanylbenzene (CID 162523358) is 1-bromo-3-(difluoromethyl)-5-methylsulfanylbenzene.
What is the SMILES notation for 1-bromo-3-(difluoromethyl)-5-methylsulfanylbenzene?
The canonical SMILES for 1-bromo-3-(difluoromethyl)-5-methylsulfanylbenzene is CSc1cc(Br)cc(C(F)F)c1.
What is the InChIKey of 1-bromo-3-(difluoromethyl)-5-methylsulfanylbenzene?
The InChIKey is FFZHMDNVCLCNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF2S/c1-12-7-3-5(8(10)11)2-6(9)4-7/h2-4,8H,1H3.
What are the key properties of 1-bromo-3-(difluoromethyl)-5-methylsulfanylbenzene?
1-bromo-3-(difluoromethyl)-5-methylsulfanylbenzene has a molecular weight of 253.11 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(difluoromethyl)-5-methylsulfanylbenzene is sourced from PubChem (CID 162523358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).