methyl 3-(5,6-dimethylpyrazin-2-yl)sulfanylbutanoate

C11H16N2O2S — CID 114474956

IUPACmethyl 3-(5,6-dimethylpyrazin-2-yl)sulfanylbutanoate
SMILESCOC(=O)CC(C)Sc1cnc(C)c(C)n1
InChIInChI=1S/C11H16N2O2S/c1-7(5-11(14)15-4)16-10-6-12-8(2)9(3)13-10/h6-7H,5H2,1-4H3
InChIKeyTYZPDAYJAKZXDU-UHFFFAOYSA-N
MW240.33 g/mol
LogP2.14
Rot. Bonds4

About methyl 3-(5,6-dimethylpyrazin-2-yl)sulfanylbutanoate

methyl 3-(5,6-dimethylpyrazin-2-yl)sulfanylbutanoate (PubChem CID 114474956) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is methyl 3-(5,6-dimethylpyrazin-2-yl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 3-(5,6-dimethylpyrazin-2-yl)sulfanylbutanoate
PubChem CID114474956
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Namemethyl 3-(5,6-dimethylpyrazin-2-yl)sulfanylbutanoate
SMILESCOC(=O)CC(C)Sc1cnc(C)c(C)n1
InChIInChI=1S/C11H16N2O2S/c1-7(5-11(14)15-4)16-10-6-12-8(2)9(3)13-10/h6-7H,5H2,1-4H3
InChIKeyTYZPDAYJAKZXDU-UHFFFAOYSA-N
XLogP2.14
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]butanoate
CID 114448569
methyl 3-[(5-amino-2-pyridinyl)sulfanyl]butanoate
CID 61318239
methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate
CID 4992492
methyl 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
CID 114574109
methyl 3-(2-methylfuran-3-yl)sulfanylbutanoate
CID 107779007
methyl 3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate
CID 66113291
methyl 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoate
CID 114574104
methyl 3-(4-methoxypyrimidin-2-yl)sulfanylbutanoate
CID 103670630
methyl 3-[(6-acetyl-3-pyridinyl)sulfanyl]butanoate
CID 83118718
methyl 3-[(2-oxo-1H-pyrazin-3-yl)sulfanyl]butanoate
CID 114570709
methyl 3-phenylsulfanylbutanoate
CID 10750953
methyl 3-(tetrazolo[1,5-b]pyridazin-6-ylsulfanyl)butanoate
CID 78967002

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5,6-dimethylpyrazin-2-yl)sulfanylbutanoate?
The IUPAC name of methyl 3-(5,6-dimethylpyrazin-2-yl)sulfanylbutanoate (CID 114474956) is methyl 3-(5,6-dimethylpyrazin-2-yl)sulfanylbutanoate.
What is the SMILES notation for methyl 3-(5,6-dimethylpyrazin-2-yl)sulfanylbutanoate?
The canonical SMILES for methyl 3-(5,6-dimethylpyrazin-2-yl)sulfanylbutanoate is COC(=O)CC(C)Sc1cnc(C)c(C)n1.
What is the InChIKey of methyl 3-(5,6-dimethylpyrazin-2-yl)sulfanylbutanoate?
The InChIKey is TYZPDAYJAKZXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-7(5-11(14)15-4)16-10-6-12-8(2)9(3)13-10/h6-7H,5H2,1-4H3.
What are the key properties of methyl 3-(5,6-dimethylpyrazin-2-yl)sulfanylbutanoate?
methyl 3-(5,6-dimethylpyrazin-2-yl)sulfanylbutanoate has a molecular weight of 240.33 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5,6-dimethylpyrazin-2-yl)sulfanylbutanoate is sourced from PubChem (CID 114474956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).