4-bromo-2-methylsulfanyl-1-(trifluoromethyl)benzene

C8H6BrF3S — CID 91880752

IUPAC4-bromo-2-methylsulfanyl-1-(trifluoromethyl)benzene
SMILESCSc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C8H6BrF3S/c1-13-7-4-5(9)2-3-6(7)8(10,11)12/h2-4H,1H3
InChIKeyBWOGAMKTTCFVIC-UHFFFAOYSA-N
MW271.10 g/mol
LogP4.19
Rot. Bonds1

About 4-bromo-2-methylsulfanyl-1-(trifluoromethyl)benzene

4-bromo-2-methylsulfanyl-1-(trifluoromethyl)benzene (PubChem CID 91880752) has the molecular formula C8H6BrF3S and a molecular weight of 271.10 g/mol. Its IUPAC name is 4-bromo-2-methylsulfanyl-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-bromo-2-methylsulfanyl-1-(trifluoromethyl)benzene
PubChem CID91880752
Molecular FormulaC8H6BrF3S
Molecular Weight271.10 g/mol
Exact Mass269.93
IUPAC Name4-bromo-2-methylsulfanyl-1-(trifluoromethyl)benzene
SMILESCSc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C8H6BrF3S/c1-13-7-4-5(9)2-3-6(7)8(10,11)12/h2-4H,1H3
InChIKeyBWOGAMKTTCFVIC-UHFFFAOYSA-N
XLogP4.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.10
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methylsulfanyl-1-(trifluoromethyl)benzene?
The IUPAC name of 4-bromo-2-methylsulfanyl-1-(trifluoromethyl)benzene (CID 91880752) is 4-bromo-2-methylsulfanyl-1-(trifluoromethyl)benzene.
What is the SMILES notation for 4-bromo-2-methylsulfanyl-1-(trifluoromethyl)benzene?
The canonical SMILES for 4-bromo-2-methylsulfanyl-1-(trifluoromethyl)benzene is CSc1cc(Br)ccc1C(F)(F)F.
What is the InChIKey of 4-bromo-2-methylsulfanyl-1-(trifluoromethyl)benzene?
The InChIKey is BWOGAMKTTCFVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3S/c1-13-7-4-5(9)2-3-6(7)8(10,11)12/h2-4H,1H3.
What are the key properties of 4-bromo-2-methylsulfanyl-1-(trifluoromethyl)benzene?
4-bromo-2-methylsulfanyl-1-(trifluoromethyl)benzene has a molecular weight of 271.10 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methylsulfanyl-1-(trifluoromethyl)benzene is sourced from PubChem (CID 91880752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).