3-(6-benzylsulfanylpyrazin-2-yl)sulfanylpropanoic acid

C14H14N2O2S2 — CID 154740570

IUPAC3-(6-benzylsulfanylpyrazin-2-yl)sulfanylpropanoic acid
SMILESO=C(O)CCSc1cncc(SCc2ccccc2)n1
InChIInChI=1S/C14H14N2O2S2/c17-14(18)6-7-19-12-8-15-9-13(16-12)20-10-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,17,18)
InChIKeyCDAZBCWRGITIPU-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.34
Rot. Bonds7

About 3-(6-benzylsulfanylpyrazin-2-yl)sulfanylpropanoic acid

3-(6-benzylsulfanylpyrazin-2-yl)sulfanylpropanoic acid (PubChem CID 154740570) has the molecular formula C14H14N2O2S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-(6-benzylsulfanylpyrazin-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(6-benzylsulfanylpyrazin-2-yl)sulfanylpropanoic acid
PubChem CID154740570
Molecular FormulaC14H14N2O2S2
Molecular Weight306.41 g/mol
Exact Mass306.05
IUPAC Name3-(6-benzylsulfanylpyrazin-2-yl)sulfanylpropanoic acid
SMILESO=C(O)CCSc1cncc(SCc2ccccc2)n1
InChIInChI=1S/C14H14N2O2S2/c17-14(18)6-7-19-12-8-15-9-13(16-12)20-10-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,17,18)
InChIKeyCDAZBCWRGITIPU-UHFFFAOYSA-N
XLogP3.34
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-quinolin-2-ylsulfanylpropanoic acid
CID 661670
2-[(6-benzylsulfanylpyrazin-2-yl)amino]propan-1-ol
CID 133389846
(1S)-2-[(6-benzylsulfanylpyrazin-2-yl)amino]-1-(4-methoxyphenyl)ethanol
CID 99816123
3-[(6-benzylsulfanylpyrazin-2-yl)amino]-2-methylbutan-1-ol
CID 133389778
1-[(6-benzylsulfanylpyrazin-2-yl)amino]-3,3-dimethylbutan-2-ol
CID 133389684
6-benzylsulfanyl-N-(cyclopropylmethyl)pyrazin-2-amine
CID 133389133
4-benzylsulfanylbutanoic acid
CID 22388924
1-(6-benzylsulfanylpyrazin-2-yl)piperidine-3-carboxamide
CID 133413644
2-benzylsulfanyl-6-(4-ethylpiperazin-1-yl)pyrazine
CID 133413581
(6-benzylsulfanyl-3-pyridinyl)-phenylmethanone
CID 102546721
[4-(6-benzylsulfanylpyrazin-2-yl)piperazin-1-yl]-(1H-indol-2-yl)methanone
CID 133389485
N-[1-(6-benzylsulfanylpyrazin-2-yl)piperidin-4-yl]-2-fluorobenzamide
CID 133389237

Frequently Asked Questions

What is the IUPAC name of 3-(6-benzylsulfanylpyrazin-2-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(6-benzylsulfanylpyrazin-2-yl)sulfanylpropanoic acid (CID 154740570) is 3-(6-benzylsulfanylpyrazin-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(6-benzylsulfanylpyrazin-2-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(6-benzylsulfanylpyrazin-2-yl)sulfanylpropanoic acid is O=C(O)CCSc1cncc(SCc2ccccc2)n1.
What is the InChIKey of 3-(6-benzylsulfanylpyrazin-2-yl)sulfanylpropanoic acid?
The InChIKey is CDAZBCWRGITIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S2/c17-14(18)6-7-19-12-8-15-9-13(16-12)20-10-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,17,18).
What are the key properties of 3-(6-benzylsulfanylpyrazin-2-yl)sulfanylpropanoic acid?
3-(6-benzylsulfanylpyrazin-2-yl)sulfanylpropanoic acid has a molecular weight of 306.41 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-benzylsulfanylpyrazin-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 154740570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).