2-(trifluoromethoxy)benzenethiolate

C7H4F3OS- — CID 6933712

IUPAC2-(trifluoromethoxy)benzenethiolate
SMILESFC(F)(F)Oc1ccccc1[S-]
InChIInChI=1S/C7H5F3OS/c8-7(9,10)11-5-3-1-2-4-6(5)12/h1-4,12H/p-1
InChIKeyCIIRSPLZNQRPGX-UHFFFAOYSA-M
MW193.17 g/mol
LogP2.49
Rot. Bonds1

About 2-(trifluoromethoxy)benzenethiolate

2-(trifluoromethoxy)benzenethiolate (PubChem CID 6933712) has the molecular formula C7H4F3OS- and a molecular weight of 193.17 g/mol. Its IUPAC name is 2-(trifluoromethoxy)benzenethiolate.

Molecular Properties

Compound Name2-(trifluoromethoxy)benzenethiolate
PubChem CID6933712
Molecular FormulaC7H4F3OS-
Molecular Weight193.17 g/mol
Exact Mass192.99
IUPAC Name2-(trifluoromethoxy)benzenethiolate
SMILESFC(F)(F)Oc1ccccc1[S-]
InChIInChI=1S/C7H5F3OS/c8-7(9,10)11-5-3-1-2-4-6(5)12/h1-4,12H/p-1
InChIKeyCIIRSPLZNQRPGX-UHFFFAOYSA-M
XLogP2.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.17
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200
1-methyl-2-(trifluoromethoxy)benzene
CID 159717363
O-[2-(trifluoromethoxy)phenyl]hydroxylamine;hydrochloride
CID 162421871
2-(trifluoromethoxy)-N-[2-(trifluoromethoxy)phenyl]aniline
CID 87491554
2-(trifluoromethoxy)aniline;dihydrochloride
CID 69022411
N-iodo-2-(trifluoromethoxy)aniline
CID 145093219
trimethyl-[2-(trifluoromethoxy)phenyl]silane
CID 84820201
[2-(trifluoromethoxy)phenyl]boronic acid
CID 2777204
1-(disulfanyl)-2-(trifluoromethoxy)benzene
CID 123879535
CID 142546618
CID 142546618
1,8-bis(trifluoromethoxy)naphthalene
CID 118813409
1-(trifluoromethoxy)-2-[2-(trifluoromethyl)phenyl]benzene
CID 91059190

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethoxy)benzenethiolate?
The IUPAC name of 2-(trifluoromethoxy)benzenethiolate (CID 6933712) is 2-(trifluoromethoxy)benzenethiolate.
What is the SMILES notation for 2-(trifluoromethoxy)benzenethiolate?
The canonical SMILES for 2-(trifluoromethoxy)benzenethiolate is FC(F)(F)Oc1ccccc1[S-].
What is the InChIKey of 2-(trifluoromethoxy)benzenethiolate?
The InChIKey is CIIRSPLZNQRPGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5F3OS/c8-7(9,10)11-5-3-1-2-4-6(5)12/h1-4,12H/p-1.
What are the key properties of 2-(trifluoromethoxy)benzenethiolate?
2-(trifluoromethoxy)benzenethiolate has a molecular weight of 193.17 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethoxy)benzenethiolate is sourced from PubChem (CID 6933712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).