2-phenyl-4-(trifluoromethoxy)benzenethiol

C13H9F3OS — CID 90189291

IUPAC2-phenyl-4-(trifluoromethoxy)benzenethiol
SMILESFC(F)(F)Oc1ccc(S)c(-c2ccccc2)c1
InChIInChI=1S/C13H9F3OS/c14-13(15,16)17-10-6-7-12(18)11(8-10)9-4-2-1-3-5-9/h1-8,18H
InChIKeyCRMVDVOZSZBHDZ-UHFFFAOYSA-N
MW270.28 g/mol
LogP4.54
Rot. Bonds2

About 2-phenyl-4-(trifluoromethoxy)benzenethiol

2-phenyl-4-(trifluoromethoxy)benzenethiol (PubChem CID 90189291) has the molecular formula C13H9F3OS and a molecular weight of 270.28 g/mol. Its IUPAC name is 2-phenyl-4-(trifluoromethoxy)benzenethiol.

Molecular Properties

Compound Name2-phenyl-4-(trifluoromethoxy)benzenethiol
PubChem CID90189291
Molecular FormulaC13H9F3OS
Molecular Weight270.28 g/mol
Exact Mass270.03
IUPAC Name2-phenyl-4-(trifluoromethoxy)benzenethiol
SMILESFC(F)(F)Oc1ccc(S)c(-c2ccccc2)c1
InChIInChI=1S/C13H9F3OS/c14-13(15,16)17-10-6-7-12(18)11(8-10)9-4-2-1-3-5-9/h1-8,18H
InChIKeyCRMVDVOZSZBHDZ-UHFFFAOYSA-N
XLogP4.54
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 54.54
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

2-bromo-1-phenyl-4-(trifluoromethoxy)benzene
CID 74892048
2-phenyl-5-(trifluoromethoxy)benzoic acid
CID 146035183
1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186
2-amino-4-(trifluoromethoxy)benzenethiol
CID 154381732
2-chloro-5-(trifluoromethoxy)benzenethiol
CID 170997751
1-fluoro-4-(trifluoromethoxy)-2-[3-(trifluoromethoxy)phenyl]benzene
CID 134629043
1-methyl-2-(2-methylphenyl)-4-(trifluoromethoxy)benzene
CID 143206169
trifluoromethoxybenzene
CID 157402708
1,1-dimethyl-3-[2-phenyl-4-(trifluoromethoxy)phenyl]urea
CID 135019693
4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]aniline
CID 119006097
3-[2-hydroxy-4-(trifluoromethoxy)phenyl]benzoic acid
CID 171115617
2-(trifluoromethoxy)triphenylene
CID 154001040

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(trifluoromethoxy)benzenethiol?
The IUPAC name of 2-phenyl-4-(trifluoromethoxy)benzenethiol (CID 90189291) is 2-phenyl-4-(trifluoromethoxy)benzenethiol.
What is the SMILES notation for 2-phenyl-4-(trifluoromethoxy)benzenethiol?
The canonical SMILES for 2-phenyl-4-(trifluoromethoxy)benzenethiol is FC(F)(F)Oc1ccc(S)c(-c2ccccc2)c1.
What is the InChIKey of 2-phenyl-4-(trifluoromethoxy)benzenethiol?
The InChIKey is CRMVDVOZSZBHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3OS/c14-13(15,16)17-10-6-7-12(18)11(8-10)9-4-2-1-3-5-9/h1-8,18H.
What are the key properties of 2-phenyl-4-(trifluoromethoxy)benzenethiol?
2-phenyl-4-(trifluoromethoxy)benzenethiol has a molecular weight of 270.28 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(trifluoromethoxy)benzenethiol is sourced from PubChem (CID 90189291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).