2,4,5-trifluorobenzenethiol

C6H3F3S — CID 22351592

IUPAC2,4,5-trifluorobenzenethiol
SMILESFc1cc(F)c(S)cc1F
InChIInChI=1S/C6H3F3S/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
InChIKeyODVDATKZUNPWNS-UHFFFAOYSA-N
MW164.15 g/mol
LogP2.39
Rot. Bonds

About 2,4,5-trifluorobenzenethiol

2,4,5-trifluorobenzenethiol (PubChem CID 22351592) has the molecular formula C6H3F3S and a molecular weight of 164.15 g/mol. Its IUPAC name is 2,4,5-trifluorobenzenethiol.

Molecular Properties

Compound Name2,4,5-trifluorobenzenethiol
PubChem CID22351592
Molecular FormulaC6H3F3S
Molecular Weight164.15 g/mol
Exact Mass163.99
IUPAC Name2,4,5-trifluorobenzenethiol
SMILESFc1cc(F)c(S)cc1F
InChIInChI=1S/C6H3F3S/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
InChIKeyODVDATKZUNPWNS-UHFFFAOYSA-N
XLogP2.39
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.15
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,5-difluorobenzene-1,4-dithiol
CID 58340204
4,5-diamino-2-fluorobenzenethiol
CID 67979517
1,2,4,5-tetrafluorobenzene;zinc
CID 174910497
2,4-difluoro-5-nitrobenzenethiol
CID 90220196
4-chloro-2-fluoro-5-methylbenzenethiol
CID 131028192
4-bromo-2-fluoro-5-iodobenzenethiol
CID 171005155
5-amino-2-fluoro-4-(trifluoromethyl)benzenethiol
CID 130934060
6-fluoro-2-methyl-1,3-benzoxazole-5-thiol
CID 70639266
1,2,4-trifluoro-5-(2,4,5-trifluorophenyl)benzene
CID 58769561
3,5-difluoro-2,4-dimethylbenzenethiol
CID 175617271
2-amino-4-fluoro-5-sulfanylbenzoic acid
CID 70115569
4-fluoro-6-iodopyridine-3-thiol
CID 131118261

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trifluorobenzenethiol?
The IUPAC name of 2,4,5-trifluorobenzenethiol (CID 22351592) is 2,4,5-trifluorobenzenethiol.
What is the SMILES notation for 2,4,5-trifluorobenzenethiol?
The canonical SMILES for 2,4,5-trifluorobenzenethiol is Fc1cc(F)c(S)cc1F.
What is the InChIKey of 2,4,5-trifluorobenzenethiol?
The InChIKey is ODVDATKZUNPWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F3S/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H.
What are the key properties of 2,4,5-trifluorobenzenethiol?
2,4,5-trifluorobenzenethiol has a molecular weight of 164.15 g/mol, XLogP of 2.39, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluorobenzenethiol is sourced from PubChem (CID 22351592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).