2,3,4-trifluorobenzenethiol;trihydrofluoride

C6H6F6S — CID 173024870

IUPAC2,3,4-trifluorobenzenethiol;trihydrofluoride
SMILESF.F.F.Fc1ccc(S)c(F)c1F
InChIInChI=1S/C6H3F3S.3FH/c7-3-1-2-4(10)6(9)5(3)8;;;/h1-2,10H;3*1H
InChIKeyFCZCFXZGAMOXTR-UHFFFAOYSA-N
MW224.17 g/mol
LogP2.85
Rot. Bonds

About 2,3,4-trifluorobenzenethiol;trihydrofluoride

2,3,4-trifluorobenzenethiol;trihydrofluoride (PubChem CID 173024870) has the molecular formula C6H6F6S and a molecular weight of 224.17 g/mol. Its IUPAC name is 2,3,4-trifluorobenzenethiol;trihydrofluoride.

Molecular Properties

Compound Name2,3,4-trifluorobenzenethiol;trihydrofluoride
PubChem CID173024870
Molecular FormulaC6H6F6S
Molecular Weight224.17 g/mol
Exact Mass224.01
IUPAC Name2,3,4-trifluorobenzenethiol;trihydrofluoride
SMILESF.F.F.Fc1ccc(S)c(F)c1F
InChIInChI=1S/C6H3F3S.3FH/c7-3-1-2-4(10)6(9)5(3)8;;;/h1-2,10H;3*1H
InChIKeyFCZCFXZGAMOXTR-UHFFFAOYSA-N
XLogP2.85
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,3,4-trifluorobenzenethiol;trifluoromethanesulfonic acid
CID 171931097
2,4-difluoro-3-(trifluoromethyl)benzenethiol
CID 56604720
2,3-difluoro-6-sulfanylbenzoic acid
CID 156556982
1,5,6,7,8-pentafluoronaphthalene-2-thiol
CID 21079868
6-amino-2,3-difluorobenzenethiol
CID 18435220
1,2,3-trifluoro-4-iodobenzene
CID 2779253
CID 87257465
CID 87257465
CID 173084587
CID 173084587
2-bromo-3-fluoro-4-sulfanylphenol
CID 131137964
6-(difluoromethyl)-2,3-difluorobenzenethiol
CID 130935007
1,2,3-trifluoro-4-[2-(2,3,4-trifluorophenyl)phenyl]benzene
CID 123622255
N,2,3,4-tetrafluoroaniline
CID 54516145

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluorobenzenethiol;trihydrofluoride?
The IUPAC name of 2,3,4-trifluorobenzenethiol;trihydrofluoride (CID 173024870) is 2,3,4-trifluorobenzenethiol;trihydrofluoride.
What is the SMILES notation for 2,3,4-trifluorobenzenethiol;trihydrofluoride?
The canonical SMILES for 2,3,4-trifluorobenzenethiol;trihydrofluoride is F.F.F.Fc1ccc(S)c(F)c1F.
What is the InChIKey of 2,3,4-trifluorobenzenethiol;trihydrofluoride?
The InChIKey is FCZCFXZGAMOXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F3S.3FH/c7-3-1-2-4(10)6(9)5(3)8;;;/h1-2,10H;3*1H.
What are the key properties of 2,3,4-trifluorobenzenethiol;trihydrofluoride?
2,3,4-trifluorobenzenethiol;trihydrofluoride has a molecular weight of 224.17 g/mol, XLogP of 2.85, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluorobenzenethiol;trihydrofluoride is sourced from PubChem (CID 173024870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).