1-bromo-3-tert-butylsulfanyl-2-methyl-4-(trifluoromethyl)benzene

C12H14BrF3S — CID 118524835

IUPAC1-bromo-3-tert-butylsulfanyl-2-methyl-4-(trifluoromethyl)benzene
SMILESCc1c(Br)ccc(C(F)(F)F)c1SC(C)(C)C
InChIInChI=1S/C12H14BrF3S/c1-7-9(13)6-5-8(12(14,15)16)10(7)17-11(2,3)4/h5-6H,1-4H3
InChIKeyQMTWPHGOCFDQKT-UHFFFAOYSA-N
MW327.21 g/mol
LogP5.67
Rot. Bonds1

About 1-bromo-3-tert-butylsulfanyl-2-methyl-4-(trifluoromethyl)benzene

1-bromo-3-tert-butylsulfanyl-2-methyl-4-(trifluoromethyl)benzene (PubChem CID 118524835) has the molecular formula C12H14BrF3S and a molecular weight of 327.21 g/mol. Its IUPAC name is 1-bromo-3-tert-butylsulfanyl-2-methyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-3-tert-butylsulfanyl-2-methyl-4-(trifluoromethyl)benzene
PubChem CID118524835
Molecular FormulaC12H14BrF3S
Molecular Weight327.21 g/mol
Exact Mass326.00
IUPAC Name1-bromo-3-tert-butylsulfanyl-2-methyl-4-(trifluoromethyl)benzene
SMILESCc1c(Br)ccc(C(F)(F)F)c1SC(C)(C)C
InChIInChI=1S/C12H14BrF3S/c1-7-9(13)6-5-8(12(14,15)16)10(7)17-11(2,3)4/h5-6H,1-4H3
InChIKeyQMTWPHGOCFDQKT-UHFFFAOYSA-N
XLogP5.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.21
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-tert-butylsulfanyl-2-methyl-4-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-3-tert-butylsulfanyl-2-methyl-4-(trifluoromethyl)benzene (CID 118524835) is 1-bromo-3-tert-butylsulfanyl-2-methyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-3-tert-butylsulfanyl-2-methyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-3-tert-butylsulfanyl-2-methyl-4-(trifluoromethyl)benzene is Cc1c(Br)ccc(C(F)(F)F)c1SC(C)(C)C.
What is the InChIKey of 1-bromo-3-tert-butylsulfanyl-2-methyl-4-(trifluoromethyl)benzene?
The InChIKey is QMTWPHGOCFDQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3S/c1-7-9(13)6-5-8(12(14,15)16)10(7)17-11(2,3)4/h5-6H,1-4H3.
What are the key properties of 1-bromo-3-tert-butylsulfanyl-2-methyl-4-(trifluoromethyl)benzene?
1-bromo-3-tert-butylsulfanyl-2-methyl-4-(trifluoromethyl)benzene has a molecular weight of 327.21 g/mol, XLogP of 5.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-tert-butylsulfanyl-2-methyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 118524835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).