1-(2,2-dimethylpropyl)-2-methyl-4-(trifluoromethylsulfanyloxy)benzene

C13H17F3OS — CID 142410237

IUPAC1-(2,2-dimethylpropyl)-2-methyl-4-(trifluoromethylsulfanyloxy)benzene
SMILESCc1cc(OSC(F)(F)F)ccc1CC(C)(C)C
InChIInChI=1S/C13H17F3OS/c1-9-7-11(17-18-13(14,15)16)6-5-10(9)8-12(2,3)4/h5-7H,8H2,1-4H3
InChIKeyPQAKPFGQIPIVAW-UHFFFAOYSA-N
MW278.34 g/mol
LogP5.13
Rot. Bonds3

About 1-(2,2-dimethylpropyl)-2-methyl-4-(trifluoromethylsulfanyloxy)benzene

1-(2,2-dimethylpropyl)-2-methyl-4-(trifluoromethylsulfanyloxy)benzene (PubChem CID 142410237) has the molecular formula C13H17F3OS and a molecular weight of 278.34 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-2-methyl-4-(trifluoromethylsulfanyloxy)benzene.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-2-methyl-4-(trifluoromethylsulfanyloxy)benzene
PubChem CID142410237
Molecular FormulaC13H17F3OS
Molecular Weight278.34 g/mol
Exact Mass278.10
IUPAC Name1-(2,2-dimethylpropyl)-2-methyl-4-(trifluoromethylsulfanyloxy)benzene
SMILESCc1cc(OSC(F)(F)F)ccc1CC(C)(C)C
InChIInChI=1S/C13H17F3OS/c1-9-7-11(17-18-13(14,15)16)6-5-10(9)8-12(2,3)4/h5-7H,8H2,1-4H3
InChIKeyPQAKPFGQIPIVAW-UHFFFAOYSA-N
XLogP5.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.34
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-tert-Butyl-m-cresol
CID 14912
3,5-Di-tert-butyl-4-methylphenol
CID 10220096
Sodium 4-(2-methylbutan-2-yl)phenolate
CID 23707506
4-Tert-butylphenyl methanesulfonate
CID 5159894
4-Biphenylyl Trifluoromethanesulfonate
CID 11077493
Phenol, 3,4-bis(1-methylethyl)-
CID 109652
3,5-Di-tert-butylphenyl trifluoromethanesulfonate
CID 14938656
4-Methyl-5-pentylphenol
CID 127027205
4-Tert-butylphenyl trifluoromethanesulfonate
CID 11011452
3-(Propan-2-yl)phenyl trifluoromethanesulfonate
CID 19360552
Trifluoromethanesulfonic acid 4-butylphenyl ester
CID 21252187
Phenol, 4-(1,1-dimethylethyl)-, sodium salt (1:1)
CID 23668059

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-2-methyl-4-(trifluoromethylsulfanyloxy)benzene?
The IUPAC name of 1-(2,2-dimethylpropyl)-2-methyl-4-(trifluoromethylsulfanyloxy)benzene (CID 142410237) is 1-(2,2-dimethylpropyl)-2-methyl-4-(trifluoromethylsulfanyloxy)benzene.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-2-methyl-4-(trifluoromethylsulfanyloxy)benzene?
The canonical SMILES for 1-(2,2-dimethylpropyl)-2-methyl-4-(trifluoromethylsulfanyloxy)benzene is Cc1cc(OSC(F)(F)F)ccc1CC(C)(C)C.
What is the InChIKey of 1-(2,2-dimethylpropyl)-2-methyl-4-(trifluoromethylsulfanyloxy)benzene?
The InChIKey is PQAKPFGQIPIVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3OS/c1-9-7-11(17-18-13(14,15)16)6-5-10(9)8-12(2,3)4/h5-7H,8H2,1-4H3.
What are the key properties of 1-(2,2-dimethylpropyl)-2-methyl-4-(trifluoromethylsulfanyloxy)benzene?
1-(2,2-dimethylpropyl)-2-methyl-4-(trifluoromethylsulfanyloxy)benzene has a molecular weight of 278.34 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-2-methyl-4-(trifluoromethylsulfanyloxy)benzene is sourced from PubChem (CID 142410237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).