2,3-bis(trifluoromethyl)benzenethiol;hydrochloride;tetrahydrofluoride

C8H9ClF10S — CID 173469139

IUPAC2,3-bis(trifluoromethyl)benzenethiol;hydrochloride;tetrahydrofluoride
SMILESCl.F.F.F.F.FC(F)(F)c1cccc(S)c1C(F)(F)F
InChIInChI=1S/C8H4F6S.ClH.4FH/c9-7(10,11)4-2-1-3-5(15)6(4)8(12,13)14;;;;;/h1-3,15H;5*1H
InChIKeyWPNQCAHGCVWDNH-UHFFFAOYSA-N
MW362.66 g/mol
LogP5.04
Rot. Bonds

About 2,3-bis(trifluoromethyl)benzenethiol;hydrochloride;tetrahydrofluoride

2,3-bis(trifluoromethyl)benzenethiol;hydrochloride;tetrahydrofluoride (PubChem CID 173469139) has the molecular formula C8H9ClF10S and a molecular weight of 362.66 g/mol. Its IUPAC name is 2,3-bis(trifluoromethyl)benzenethiol;hydrochloride;tetrahydrofluoride.

Molecular Properties

Compound Name2,3-bis(trifluoromethyl)benzenethiol;hydrochloride;tetrahydrofluoride
PubChem CID173469139
Molecular FormulaC8H9ClF10S
Molecular Weight362.66 g/mol
Exact Mass362.00
IUPAC Name2,3-bis(trifluoromethyl)benzenethiol;hydrochloride;tetrahydrofluoride
SMILESCl.F.F.F.F.FC(F)(F)c1cccc(S)c1C(F)(F)F
InChIInChI=1S/C8H4F6S.ClH.4FH/c9-7(10,11)4-2-1-3-5(15)6(4)8(12,13)14;;;;;/h1-3,15H;5*1H
InChIKeyWPNQCAHGCVWDNH-UHFFFAOYSA-N
XLogP5.04
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.66
LogP ≤ 55.04
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-[difluoro(phenyl)methyl]-2,3-bis(trifluoromethyl)benzene
CID 174983353
N,N,2,3-tetrakis(trifluoromethyl)aniline
CID 141091771
2,3-ditert-butylbenzenethiol
CID 22629957
1-cyclopropyl-2,3-bis(trifluoromethyl)benzene
CID 175858113
1-[2,3-bis(trifluoromethyl)phenyl]propan-1-ol
CID 139965745
3-nitro-2-(trifluoromethyl)benzenethiol
CID 171000764
2,3-bis(trifluoromethyl)benzenesulfonyl chloride
CID 19430547
2-sulfanyl-6-(trifluoromethyl)benzenesulfonamide
CID 23448648
2-(2-isocyanatopropan-2-yl)-1,3-bis(trifluoromethyl)benzene
CID 86600543
2-tert-butylbenzenethiol;hydrochloride;tetrahydrofluoride
CID 173024933
1-[2,3-bis(trifluoromethyl)phenyl]-N-methylpropan-1-amine
CID 139966105
1-(difluoromethyl)-2-fluoro-3-(trifluoromethyl)benzene;hydrofluoride
CID 174776412

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(trifluoromethyl)benzenethiol;hydrochloride;tetrahydrofluoride?
The IUPAC name of 2,3-bis(trifluoromethyl)benzenethiol;hydrochloride;tetrahydrofluoride (CID 173469139) is 2,3-bis(trifluoromethyl)benzenethiol;hydrochloride;tetrahydrofluoride.
What is the SMILES notation for 2,3-bis(trifluoromethyl)benzenethiol;hydrochloride;tetrahydrofluoride?
The canonical SMILES for 2,3-bis(trifluoromethyl)benzenethiol;hydrochloride;tetrahydrofluoride is Cl.F.F.F.F.FC(F)(F)c1cccc(S)c1C(F)(F)F.
What is the InChIKey of 2,3-bis(trifluoromethyl)benzenethiol;hydrochloride;tetrahydrofluoride?
The InChIKey is WPNQCAHGCVWDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F6S.ClH.4FH/c9-7(10,11)4-2-1-3-5(15)6(4)8(12,13)14;;;;;/h1-3,15H;5*1H.
What are the key properties of 2,3-bis(trifluoromethyl)benzenethiol;hydrochloride;tetrahydrofluoride?
2,3-bis(trifluoromethyl)benzenethiol;hydrochloride;tetrahydrofluoride has a molecular weight of 362.66 g/mol, XLogP of 5.04, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(trifluoromethyl)benzenethiol;hydrochloride;tetrahydrofluoride is sourced from PubChem (CID 173469139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).