3,5-bis(trifluoromethoxy)benzenethiol

C8H4F6O2S — CID 87333511

IUPAC3,5-bis(trifluoromethoxy)benzenethiol
SMILESFC(F)(F)Oc1cc(S)cc(OC(F)(F)F)c1
InChIInChI=1S/C8H4F6O2S/c9-7(10,11)15-4-1-5(3-6(17)2-4)16-8(12,13)14/h1-3,17H
InChIKeyKDACNIPVLGIUNB-UHFFFAOYSA-N
MW278.17 g/mol
LogP3.77
Rot. Bonds2

About 3,5-bis(trifluoromethoxy)benzenethiol

3,5-bis(trifluoromethoxy)benzenethiol (PubChem CID 87333511) has the molecular formula C8H4F6O2S and a molecular weight of 278.17 g/mol. Its IUPAC name is 3,5-bis(trifluoromethoxy)benzenethiol.

Molecular Properties

Compound Name3,5-bis(trifluoromethoxy)benzenethiol
PubChem CID87333511
Molecular FormulaC8H4F6O2S
Molecular Weight278.17 g/mol
Exact Mass277.98
IUPAC Name3,5-bis(trifluoromethoxy)benzenethiol
SMILESFC(F)(F)Oc1cc(S)cc(OC(F)(F)F)c1
InChIInChI=1S/C8H4F6O2S/c9-7(10,11)15-4-1-5(3-6(17)2-4)16-8(12,13)14/h1-3,17H
InChIKeyKDACNIPVLGIUNB-UHFFFAOYSA-N
XLogP3.77
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(trifluoromethoxy)-3,5-bis(trifluoromethyl)benzene
CID 18994644
1-iodopropane;3-(trifluoromethoxy)benzenethiol
CID 158925066
1,3-bis[3-(trifluoromethoxy)phenoxy]benzene
CID 154161092
4-[4-(trifluoromethoxy)phenyl]sulfanylbenzenethiol
CID 177164291
2-chloro-5-(trifluoromethoxy)benzenethiol
CID 170997751
2-amino-4-(trifluoromethoxy)benzenethiol
CID 154381732
2-[3,5-bis(trifluoromethoxy)phenyl]-1H-imidazole
CID 87924536
2,6-dibromo-4-(trifluoromethoxy)aniline
CID 2736797
1,3,5-tris(1,1,2,2,2-pentafluoroethoxy)benzene
CID 50742090
CID 167396186
CID 167396186
3-bromo-5-(trifluoromethoxy)benzonitrile
CID 44717376
3-methyl-5-(trifluoromethoxy)benzonitrile
CID 21412932

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(trifluoromethoxy)benzenethiol?
The IUPAC name of 3,5-bis(trifluoromethoxy)benzenethiol (CID 87333511) is 3,5-bis(trifluoromethoxy)benzenethiol.
What is the SMILES notation for 3,5-bis(trifluoromethoxy)benzenethiol?
The canonical SMILES for 3,5-bis(trifluoromethoxy)benzenethiol is FC(F)(F)Oc1cc(S)cc(OC(F)(F)F)c1.
What is the InChIKey of 3,5-bis(trifluoromethoxy)benzenethiol?
The InChIKey is KDACNIPVLGIUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F6O2S/c9-7(10,11)15-4-1-5(3-6(17)2-4)16-8(12,13)14/h1-3,17H.
What are the key properties of 3,5-bis(trifluoromethoxy)benzenethiol?
3,5-bis(trifluoromethoxy)benzenethiol has a molecular weight of 278.17 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(trifluoromethoxy)benzenethiol is sourced from PubChem (CID 87333511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).