4-tert-butyl-1-methyl-2-(trifluoromethylsulfanyl)benzene

C12H15F3S — CID 151565687

IUPAC4-tert-butyl-1-methyl-2-(trifluoromethylsulfanyl)benzene
SMILESCc1ccc(C(C)(C)C)cc1SC(F)(F)F
InChIInChI=1S/C12H15F3S/c1-8-5-6-9(11(2,3)4)7-10(8)16-12(13,14)15/h5-7H,1-4H3
InChIKeyQDJPNOOGCSNZGR-UHFFFAOYSA-N
MW248.31 g/mol
LogP4.90
Rot. Bonds1

About 4-tert-butyl-1-methyl-2-(trifluoromethylsulfanyl)benzene

4-tert-butyl-1-methyl-2-(trifluoromethylsulfanyl)benzene (PubChem CID 151565687) has the molecular formula C12H15F3S and a molecular weight of 248.31 g/mol. Its IUPAC name is 4-tert-butyl-1-methyl-2-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name4-tert-butyl-1-methyl-2-(trifluoromethylsulfanyl)benzene
PubChem CID151565687
Molecular FormulaC12H15F3S
Molecular Weight248.31 g/mol
Exact Mass248.08
IUPAC Name4-tert-butyl-1-methyl-2-(trifluoromethylsulfanyl)benzene
SMILESCc1ccc(C(C)(C)C)cc1SC(F)(F)F
InChIInChI=1S/C12H15F3S/c1-8-5-6-9(11(2,3)4)7-10(8)16-12(13,14)15/h5-7H,1-4H3
InChIKeyQDJPNOOGCSNZGR-UHFFFAOYSA-N
XLogP4.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-tert-butyl-1-(4-tert-butylphenyl)-2-(trifluoromethylsulfanyl)benzene
CID 15655343
N-[4-tert-butyl-2-(trifluoromethylsulfanyl)phenyl]-N-oxidohydroxylamine
CID 163808352
1,2-difluoro-4-methyl-5-(trifluoromethylsulfanyl)benzene
CID 118805699
1-tert-butyl-4-(trifluoromethylsulfanyl)benzene
CID 138974007
4-tert-butyl-2-(2-methoxyethylsulfanyl)-1-methylbenzene
CID 5123799
(4-tert-butyl-2-methylphenyl) thiohypochlorite
CID 21491451
3-fluoro-1,2-dimethyl-4-(trifluoromethylsulfanyl)benzene
CID 130896820
2,4-dimethyl-1-(trifluoromethylsulfanyl)benzene;ethane
CID 143231440
N-[4-methyl-3-(trifluoromethylsulfanyl)phenyl]sulfinylformamide
CID 170584572
4-tert-butyl-1-methyl-2-(trifluoromethoxy)benzene
CID 90224248
1-methyl-2-phenylsulfanyl-4-(trifluoromethyl)benzene
CID 66706526
2-(5-tert-butyl-2-methylphenyl)-2,2-difluoroacetonitrile
CID 116840573

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-methyl-2-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 4-tert-butyl-1-methyl-2-(trifluoromethylsulfanyl)benzene (CID 151565687) is 4-tert-butyl-1-methyl-2-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 4-tert-butyl-1-methyl-2-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 4-tert-butyl-1-methyl-2-(trifluoromethylsulfanyl)benzene is Cc1ccc(C(C)(C)C)cc1SC(F)(F)F.
What is the InChIKey of 4-tert-butyl-1-methyl-2-(trifluoromethylsulfanyl)benzene?
The InChIKey is QDJPNOOGCSNZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3S/c1-8-5-6-9(11(2,3)4)7-10(8)16-12(13,14)15/h5-7H,1-4H3.
What are the key properties of 4-tert-butyl-1-methyl-2-(trifluoromethylsulfanyl)benzene?
4-tert-butyl-1-methyl-2-(trifluoromethylsulfanyl)benzene has a molecular weight of 248.31 g/mol, XLogP of 4.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-methyl-2-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 151565687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).