2-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzenethiol

C15H13F3S — CID 67458019

IUPAC2-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzenethiol
SMILESCc1ccc(Cc2ccc(C(F)(F)F)cc2S)cc1
InChIInChI=1S/C15H13F3S/c1-10-2-4-11(5-3-10)8-12-6-7-13(9-14(12)19)15(16,17)18/h2-7,9,19H,8H2,1H3
InChIKeyFKFIAMMLHUGHKG-UHFFFAOYSA-N
MW282.33 g/mol
LogP4.89
Rot. Bonds2

About 2-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzenethiol

2-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzenethiol (PubChem CID 67458019) has the molecular formula C15H13F3S and a molecular weight of 282.33 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzenethiol.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzenethiol
PubChem CID67458019
Molecular FormulaC15H13F3S
Molecular Weight282.33 g/mol
Exact Mass282.07
IUPAC Name2-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzenethiol
SMILESCc1ccc(Cc2ccc(C(F)(F)F)cc2S)cc1
InChIInChI=1S/C15H13F3S/c1-10-2-4-11(5-3-10)8-12-6-7-13(9-14(12)19)15(16,17)18/h2-7,9,19H,8H2,1H3
InChIKeyFKFIAMMLHUGHKG-UHFFFAOYSA-N
XLogP4.89
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzene
CID 122368794
1-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 20686233
N-methyl-1-(4-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 570902
1-methyl-4-(trifluoromethyl)benzene bromide
CID 158317252
6-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole;hydrochloride
CID 175085793
2-fluoro-1,4-bis[(4-methylphenyl)methyl]benzene
CID 134273598
1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 129029518
1-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzene
CID 59630308
2-fluoro-1-[[3-fluoro-4-[(4-methylphenyl)methyl]phenyl]methyl]-4-methylbenzene
CID 134273599
1-methyl-2-[2-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]-4-(trifluoromethyl)benzene
CID 123542451
2-methyl-1-(2-phenylethyl)-4-(trifluoromethyl)benzene
CID 91426393
4-methyl-2-[(4-methylphenyl)methyl]benzenethiol;4-methyl-2-[(4-methylphenyl)methyl]benzenethiolate
CID 157409414

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzenethiol?
The IUPAC name of 2-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzenethiol (CID 67458019) is 2-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzenethiol.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzenethiol?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzenethiol is Cc1ccc(Cc2ccc(C(F)(F)F)cc2S)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzenethiol?
The InChIKey is FKFIAMMLHUGHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3S/c1-10-2-4-11(5-3-10)8-12-6-7-13(9-14(12)19)15(16,17)18/h2-7,9,19H,8H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzenethiol?
2-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzenethiol has a molecular weight of 282.33 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzenethiol is sourced from PubChem (CID 67458019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).