3-(3,4-difluorophenyl)sulfanylpyrazine-2-carboxylic acid

C11H6F2N2O2S — CID 62700948

IUPAC3-(3,4-difluorophenyl)sulfanylpyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1Sc1ccc(F)c(F)c1
InChIInChI=1S/C11H6F2N2O2S/c12-7-2-1-6(5-8(7)13)18-10-9(11(16)17)14-3-4-15-10/h1-5H,(H,16,17)
InChIKeySICRCUKXPZVKEQ-UHFFFAOYSA-N
MW268.24 g/mol
LogP2.60
Rot. Bonds3

About 3-(3,4-difluorophenyl)sulfanylpyrazine-2-carboxylic acid

3-(3,4-difluorophenyl)sulfanylpyrazine-2-carboxylic acid (PubChem CID 62700948) has the molecular formula C11H6F2N2O2S and a molecular weight of 268.24 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)sulfanylpyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)sulfanylpyrazine-2-carboxylic acid
PubChem CID62700948
Molecular FormulaC11H6F2N2O2S
Molecular Weight268.24 g/mol
Exact Mass268.01
IUPAC Name3-(3,4-difluorophenyl)sulfanylpyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1Sc1ccc(F)c(F)c1
InChIInChI=1S/C11H6F2N2O2S/c12-7-2-1-6(5-8(7)13)18-10-9(11(16)17)14-3-4-15-10/h1-5H,(H,16,17)
InChIKeySICRCUKXPZVKEQ-UHFFFAOYSA-N
XLogP2.60
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)sulfanylpyrazine-2-carboxylic acid?
The IUPAC name of 3-(3,4-difluorophenyl)sulfanylpyrazine-2-carboxylic acid (CID 62700948) is 3-(3,4-difluorophenyl)sulfanylpyrazine-2-carboxylic acid.
What is the SMILES notation for 3-(3,4-difluorophenyl)sulfanylpyrazine-2-carboxylic acid?
The canonical SMILES for 3-(3,4-difluorophenyl)sulfanylpyrazine-2-carboxylic acid is O=C(O)c1nccnc1Sc1ccc(F)c(F)c1.
What is the InChIKey of 3-(3,4-difluorophenyl)sulfanylpyrazine-2-carboxylic acid?
The InChIKey is SICRCUKXPZVKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F2N2O2S/c12-7-2-1-6(5-8(7)13)18-10-9(11(16)17)14-3-4-15-10/h1-5H,(H,16,17).
What are the key properties of 3-(3,4-difluorophenyl)sulfanylpyrazine-2-carboxylic acid?
3-(3,4-difluorophenyl)sulfanylpyrazine-2-carboxylic acid has a molecular weight of 268.24 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)sulfanylpyrazine-2-carboxylic acid is sourced from PubChem (CID 62700948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).