1-tert-butylsulfanyl-4-(trifluoromethyl)benzene

C11H13F3S — CID 11680254

IUPAC1-tert-butylsulfanyl-4-(trifluoromethyl)benzene
SMILESCC(C)(C)Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H13F3S/c1-10(2,3)15-9-6-4-8(5-7-9)11(12,13)14/h4-7H,1-3H3
InChIKeyHSJCLKBNYKBWGU-UHFFFAOYSA-N
MW234.29 g/mol
LogP4.60
Rot. Bonds1

About 1-tert-butylsulfanyl-4-(trifluoromethyl)benzene

1-tert-butylsulfanyl-4-(trifluoromethyl)benzene (PubChem CID 11680254) has the molecular formula C11H13F3S and a molecular weight of 234.29 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-tert-butylsulfanyl-4-(trifluoromethyl)benzene
PubChem CID11680254
Molecular FormulaC11H13F3S
Molecular Weight234.29 g/mol
Exact Mass234.07
IUPAC Name1-tert-butylsulfanyl-4-(trifluoromethyl)benzene
SMILESCC(C)(C)Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H13F3S/c1-10(2,3)15-9-6-4-8(5-7-9)11(12,13)14/h4-7H,1-3H3
InChIKeyHSJCLKBNYKBWGU-UHFFFAOYSA-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 ≤ 500234.29
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-4-(trifluoromethyl)benzene?
The IUPAC name of 1-tert-butylsulfanyl-4-(trifluoromethyl)benzene (CID 11680254) is 1-tert-butylsulfanyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-tert-butylsulfanyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-tert-butylsulfanyl-4-(trifluoromethyl)benzene is CC(C)(C)Sc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-tert-butylsulfanyl-4-(trifluoromethyl)benzene?
The InChIKey is HSJCLKBNYKBWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3S/c1-10(2,3)15-9-6-4-8(5-7-9)11(12,13)14/h4-7H,1-3H3.
What are the key properties of 1-tert-butylsulfanyl-4-(trifluoromethyl)benzene?
1-tert-butylsulfanyl-4-(trifluoromethyl)benzene has a molecular weight of 234.29 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-butylsulfanyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 11680254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).