2-pyrazin-2-ylsulfanyl-5-(trifluoromethyl)benzoic acid

C12H7F3N2O2S — CID 63381594

IUPAC2-pyrazin-2-ylsulfanyl-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1Sc1cnccn1
InChIInChI=1S/C12H7F3N2O2S/c13-12(14,15)7-1-2-9(8(5-7)11(18)19)20-10-6-16-3-4-17-10/h1-6H,(H,18,19)
InChIKeyOIKIOVWLTNMHNP-UHFFFAOYSA-N
MW300.26 g/mol
LogP3.34
Rot. Bonds3

About 2-pyrazin-2-ylsulfanyl-5-(trifluoromethyl)benzoic acid

2-pyrazin-2-ylsulfanyl-5-(trifluoromethyl)benzoic acid (PubChem CID 63381594) has the molecular formula C12H7F3N2O2S and a molecular weight of 300.26 g/mol. Its IUPAC name is 2-pyrazin-2-ylsulfanyl-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-pyrazin-2-ylsulfanyl-5-(trifluoromethyl)benzoic acid
PubChem CID63381594
Molecular FormulaC12H7F3N2O2S
Molecular Weight300.26 g/mol
Exact Mass300.02
IUPAC Name2-pyrazin-2-ylsulfanyl-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1Sc1cnccn1
InChIInChI=1S/C12H7F3N2O2S/c13-12(14,15)7-1-2-9(8(5-7)11(18)19)20-10-6-16-3-4-17-10/h1-6H,(H,18,19)
InChIKeyOIKIOVWLTNMHNP-UHFFFAOYSA-N
XLogP3.34
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-pyrazin-2-ylsulfanyl-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-pyrazin-2-ylsulfanyl-5-(trifluoromethyl)benzoic acid (CID 63381594) is 2-pyrazin-2-ylsulfanyl-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-pyrazin-2-ylsulfanyl-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-pyrazin-2-ylsulfanyl-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(C(F)(F)F)ccc1Sc1cnccn1.
What is the InChIKey of 2-pyrazin-2-ylsulfanyl-5-(trifluoromethyl)benzoic acid?
The InChIKey is OIKIOVWLTNMHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N2O2S/c13-12(14,15)7-1-2-9(8(5-7)11(18)19)20-10-6-16-3-4-17-10/h1-6H,(H,18,19).
What are the key properties of 2-pyrazin-2-ylsulfanyl-5-(trifluoromethyl)benzoic acid?
2-pyrazin-2-ylsulfanyl-5-(trifluoromethyl)benzoic acid has a molecular weight of 300.26 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrazin-2-ylsulfanyl-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 63381594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).