4-[3,5-dimethyl-4-(trifluoromethoxy)phenyl]benzenethiol

C15H13F3OS — CID 177164257

IUPAC4-[3,5-dimethyl-4-(trifluoromethoxy)phenyl]benzenethiol
SMILESCc1cc(-c2ccc(S)cc2)cc(C)c1OC(F)(F)F
InChIInChI=1S/C15H13F3OS/c1-9-7-12(11-3-5-13(20)6-4-11)8-10(2)14(9)19-15(16,17)18/h3-8,20H,1-2H3
InChIKeyVYEOALIQFGVBJA-UHFFFAOYSA-N
MW298.33 g/mol
LogP5.16
Rot. Bonds2

About 4-[3,5-dimethyl-4-(trifluoromethoxy)phenyl]benzenethiol

4-[3,5-dimethyl-4-(trifluoromethoxy)phenyl]benzenethiol (PubChem CID 177164257) has the molecular formula C15H13F3OS and a molecular weight of 298.33 g/mol. Its IUPAC name is 4-[3,5-dimethyl-4-(trifluoromethoxy)phenyl]benzenethiol.

Molecular Properties

Compound Name4-[3,5-dimethyl-4-(trifluoromethoxy)phenyl]benzenethiol
PubChem CID177164257
Molecular FormulaC15H13F3OS
Molecular Weight298.33 g/mol
Exact Mass298.06
IUPAC Name4-[3,5-dimethyl-4-(trifluoromethoxy)phenyl]benzenethiol
SMILESCc1cc(-c2ccc(S)cc2)cc(C)c1OC(F)(F)F
InChIInChI=1S/C15H13F3OS/c1-9-7-12(11-3-5-13(20)6-4-11)8-10(2)14(9)19-15(16,17)18/h3-8,20H,1-2H3
InChIKeyVYEOALIQFGVBJA-UHFFFAOYSA-N
XLogP5.16
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.33
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,3-diiodo-5-[4-(4-methylphenyl)phenyl]-2-(trifluoromethoxy)benzene
CID 144502294
2,6-dimethyl-4-(4-sulfanylphenyl)phenol
CID 129086516
2-methyl-4-[4-(trifluoromethoxy)phenyl]aniline
CID 54912467
1,5-dimethyl-2,3-bis(trifluoromethoxy)benzene
CID 59592266
3-fluoro-5-methyl-4-(trifluoromethoxy)aniline
CID 130883665
3-methyl-5-[4-(trifluoromethoxy)phenyl]benzaldehyde
CID 122475705
2-methyl-4-(2-methylphenyl)-1-(trifluoromethoxy)benzene
CID 69483176
3-(4-fluoro-3-methylphenyl)-5-(trifluoromethoxy)phenol
CID 53221969
4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]benzenethiol
CID 134374860
1-bromo-4-methyl-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene
CID 171008829
4-[3-(1,1-difluoroethyl)phenyl]benzenethiol
CID 142872005
1-fluoro-3,5-bis[4-(trifluoromethoxy)phenyl]benzene
CID 164895353

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dimethyl-4-(trifluoromethoxy)phenyl]benzenethiol?
The IUPAC name of 4-[3,5-dimethyl-4-(trifluoromethoxy)phenyl]benzenethiol (CID 177164257) is 4-[3,5-dimethyl-4-(trifluoromethoxy)phenyl]benzenethiol.
What is the SMILES notation for 4-[3,5-dimethyl-4-(trifluoromethoxy)phenyl]benzenethiol?
The canonical SMILES for 4-[3,5-dimethyl-4-(trifluoromethoxy)phenyl]benzenethiol is Cc1cc(-c2ccc(S)cc2)cc(C)c1OC(F)(F)F.
What is the InChIKey of 4-[3,5-dimethyl-4-(trifluoromethoxy)phenyl]benzenethiol?
The InChIKey is VYEOALIQFGVBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3OS/c1-9-7-12(11-3-5-13(20)6-4-11)8-10(2)14(9)19-15(16,17)18/h3-8,20H,1-2H3.
What are the key properties of 4-[3,5-dimethyl-4-(trifluoromethoxy)phenyl]benzenethiol?
4-[3,5-dimethyl-4-(trifluoromethoxy)phenyl]benzenethiol has a molecular weight of 298.33 g/mol, XLogP of 5.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dimethyl-4-(trifluoromethoxy)phenyl]benzenethiol is sourced from PubChem (CID 177164257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).