3-(trifluoromethyl)benzenethiolate

C7H4F3S- — CID 6930699

IUPAC3-(trifluoromethyl)benzenethiolate
SMILESFC(F)(F)c1cccc([S-])c1
InChIInChI=1S/C7H5F3S/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4,11H/p-1
InChIKeySCURCOWZQJIUGR-UHFFFAOYSA-M
MW177.17 g/mol
LogP2.61
Rot. Bonds

About 3-(trifluoromethyl)benzenethiolate

3-(trifluoromethyl)benzenethiolate (PubChem CID 6930699) has the molecular formula C7H4F3S- and a molecular weight of 177.17 g/mol. Its IUPAC name is 3-(trifluoromethyl)benzenethiolate.

Molecular Properties

Compound Name3-(trifluoromethyl)benzenethiolate
PubChem CID6930699
Molecular FormulaC7H4F3S-
Molecular Weight177.17 g/mol
Exact Mass177.00
IUPAC Name3-(trifluoromethyl)benzenethiolate
SMILESFC(F)(F)c1cccc([S-])c1
InChIInChI=1S/C7H5F3S/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4,11H/p-1
InChIKeySCURCOWZQJIUGR-UHFFFAOYSA-M
XLogP2.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.17
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,2-tetrakis[3-(trifluoromethyl)phenyl]ethane-1,2-diol
CID 3857608
CID 86152769
CID 86152769
CID 57448987
CID 57448987
[3-(trifluoromethyl)phenyl]aluminum(2+)
CID 87243472
1-(chloromethyl)-3-(trifluoromethyl)benzene
CID 139242995
3-(trifluoromethyl)phenol;hydrochloride
CID 175833042
1-[(E)-1,1-difluorobut-2-enyl]-3-(trifluoromethyl)benzene
CID 144854225
1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(trifluoromethyl)benzene
CID 139243033
1-[1,1-bis[3-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)benzene
CID 158487114
dichloro-[3-(trifluoromethyl)phenyl]bismuthane
CID 134897489
CID 175024137
CID 175024137
fluoro-bis[3-(trifluoromethyl)phenyl]borane
CID 71345688

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)benzenethiolate?
The IUPAC name of 3-(trifluoromethyl)benzenethiolate (CID 6930699) is 3-(trifluoromethyl)benzenethiolate.
What is the SMILES notation for 3-(trifluoromethyl)benzenethiolate?
The canonical SMILES for 3-(trifluoromethyl)benzenethiolate is FC(F)(F)c1cccc([S-])c1.
What is the InChIKey of 3-(trifluoromethyl)benzenethiolate?
The InChIKey is SCURCOWZQJIUGR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5F3S/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4,11H/p-1.
What are the key properties of 3-(trifluoromethyl)benzenethiolate?
3-(trifluoromethyl)benzenethiolate has a molecular weight of 177.17 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)benzenethiolate is sourced from PubChem (CID 6930699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).