3-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylbutanoic acid

C12H18N2O3S — CID 66114580

IUPAC3-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylbutanoic acid
SMILESCC(CC(=O)O)Sc1nccn(C(C)(C)C)c1=O
InChIInChI=1S/C12H18N2O3S/c1-8(7-9(15)16)18-10-11(17)14(6-5-13-10)12(2,3)4/h5-6,8H,7H2,1-4H3,(H,15,16)
InChIKeyCSFFMNBFFPJWNI-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.95
Rot. Bonds4

About 3-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylbutanoic acid

3-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylbutanoic acid (PubChem CID 66114580) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name3-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylbutanoic acid
PubChem CID66114580
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylbutanoic acid
SMILESCC(CC(=O)O)Sc1nccn(C(C)(C)C)c1=O
InChIInChI=1S/C12H18N2O3S/c1-8(7-9(15)16)18-10-11(17)14(6-5-13-10)12(2,3)4/h5-6,8H,7H2,1-4H3,(H,15,16)
InChIKeyCSFFMNBFFPJWNI-UHFFFAOYSA-N
XLogP1.95
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-Tert-butyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid
CID 55152667
2-[4-(2-Methylpropyl)-3-oxopyrazin-2-yl]sulfanylpropanoic acid
CID 55157364
3-(4-Methyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid
CID 55209015
2-(4-Ethyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid
CID 62938406
2-(3-Oxo-4-propylpyrazin-2-yl)sulfanylpropanoic acid
CID 62938407
2-(4-Tert-butyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid
CID 62938408
2-(3-Oxo-4-propan-2-ylpyrazin-2-yl)sulfanylacetic acid
CID 62938585
2-(4-Methyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid
CID 62938680
2-(4-Tert-butyl-3-oxopyrazin-2-yl)sulfanylacetic acid
CID 62938755
3-(3-Oxo-4-propan-2-ylpyrazin-2-yl)sulfanylpropanoic acid
CID 62940853
3-(4-Cyclopropyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid
CID 62940854
3-(4-Ethyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid
CID 62940855

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylbutanoic acid?
The IUPAC name of 3-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylbutanoic acid (CID 66114580) is 3-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylbutanoic acid.
What is the SMILES notation for 3-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylbutanoic acid?
The canonical SMILES for 3-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylbutanoic acid is CC(CC(=O)O)Sc1nccn(C(C)(C)C)c1=O.
What is the InChIKey of 3-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylbutanoic acid?
The InChIKey is CSFFMNBFFPJWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-8(7-9(15)16)18-10-11(17)14(6-5-13-10)12(2,3)4/h5-6,8H,7H2,1-4H3,(H,15,16).
What are the key properties of 3-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylbutanoic acid?
3-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylbutanoic acid has a molecular weight of 270.35 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylbutanoic acid is sourced from PubChem (CID 66114580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).