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

C11H13F3S — CID 138974007

IUPAC1-tert-butyl-4-(trifluoromethylsulfanyl)benzene
SMILESCC(C)(C)c1ccc(SC(F)(F)[18F])cc1
InChIInChI=1S/C11H13F3S/c1-10(2,3)8-4-6-9(7-5-8)15-11(12,13)14/h4-7H,1-3H3/i12-1
InChIKeyOHMYYFCDGXFESO-DWSYCVKZSA-N
MW233.29 g/mol
LogP4.60
Rot. Bonds1

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

1-tert-butyl-4-(trifluoromethylsulfanyl)benzene (PubChem CID 138974007) has the molecular formula C11H13F3S and a molecular weight of 233.29 g/mol. Its IUPAC name is 1-tert-butyl-4-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-tert-butyl-4-(trifluoromethylsulfanyl)benzene
PubChem CID138974007
Molecular FormulaC11H13F3S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name1-tert-butyl-4-(trifluoromethylsulfanyl)benzene
SMILESCC(C)(C)c1ccc(SC(F)(F)[18F])cc1
InChIInChI=1S/C11H13F3S/c1-10(2,3)8-4-6-9(7-5-8)15-11(12,13)14/h4-7H,1-3H3/i12-1
InChIKeyOHMYYFCDGXFESO-DWSYCVKZSA-N
XLogP4.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-(trifluoromethylsulfanyl)phenyl]propane-1,2-diol
CID 101402310
1-methyl-4-(trifluoromethylsulfanyl)benzene;molecular fluorine;hydrofluoride
CID 167649765
4-tert-butyl-1-(4-tert-butylphenyl)-2-(trifluoromethylsulfanyl)benzene
CID 15655343
1,2,3,4,5,6-hexakis[4-(trifluoromethylsulfanyl)phenyl]benzene
CID 162534995
4-(trifluoromethylsulfanyl)aniline;hydrochloride
CID 71758701
1-prop-1-en-2-yl-4-(trifluoromethylsulfanyl)benzene
CID 67046987
1-tert-butyl-4-(trifluoromethoxysulfanyl)benzene
CID 141407639
trifluoromethylsulfanylbenzene;hydrate
CID 174995188
1-tert-butyl-4-(4-tert-butylsulfanylphenoxy)benzene
CID 129163721
1-propyl-4-(trifluoromethylsulfanyl)benzene
CID 70828854
N-fluoro-4-(trifluoromethylsulfanyl)aniline
CID 141223381
1-tert-butyl-4-[fluoro(fluoro)methyl]sulfanylbenzene
CID 172516417

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-tert-butyl-4-(trifluoromethylsulfanyl)benzene (CID 138974007) is 1-tert-butyl-4-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-tert-butyl-4-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-tert-butyl-4-(trifluoromethylsulfanyl)benzene is CC(C)(C)c1ccc(SC(F)(F)[18F])cc1.
What is the InChIKey of 1-tert-butyl-4-(trifluoromethylsulfanyl)benzene?
The InChIKey is OHMYYFCDGXFESO-DWSYCVKZSA-N. The full InChI is InChI=1S/C11H13F3S/c1-10(2,3)8-4-6-9(7-5-8)15-11(12,13)14/h4-7H,1-3H3/i12-1.
What are the key properties of 1-tert-butyl-4-(trifluoromethylsulfanyl)benzene?
1-tert-butyl-4-(trifluoromethylsulfanyl)benzene has a molecular weight of 233.29 g/mol, XLogP of 4.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 138974007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).