2-methoxypyrazine;sulfanylmethyl butanoate

C10H16N2O3S — CID 174923170

IUPAC2-methoxypyrazine;sulfanylmethyl butanoate
SMILESCCCC(=O)OCS.COc1cnccn1
InChIInChI=1S/C5H6N2O.C5H10O2S/c1-8-5-4-6-2-3-7-5;1-2-3-5(6)7-4-8/h2-4H,1H3;8H,2-4H2,1H3
InChIKeyVBGXVFQRTGTIPE-UHFFFAOYSA-N
MW244.32 g/mol
LogP1.70
Rot. Bonds4

About 2-methoxypyrazine;sulfanylmethyl butanoate

2-methoxypyrazine;sulfanylmethyl butanoate (PubChem CID 174923170) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is 2-methoxypyrazine;sulfanylmethyl butanoate.

Molecular Properties

Compound Name2-methoxypyrazine;sulfanylmethyl butanoate
PubChem CID174923170
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Name2-methoxypyrazine;sulfanylmethyl butanoate
SMILESCCCC(=O)OCS.COc1cnccn1
InChIInChI=1S/C5H6N2O.C5H10O2S/c1-8-5-4-6-2-3-7-5;1-2-3-5(6)7-4-8/h2-4H,1H3;8H,2-4H2,1H3
InChIKeyVBGXVFQRTGTIPE-UHFFFAOYSA-N
XLogP1.70
TPSA61.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methoxypyrazine
CID 70888136
buta-1,3-diene;2-methoxypyrazine
CID 87173370
ethyl 7-[di(pyrazin-2-yl)amino]heptanoate
CID 121304888
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
ethyl pyrazine-2-carboxylate;dihydrochloride
CID 141471889
1-pyrazin-2-ylhexan-3-one
CID 64504751
ethyl 4-(1-pyrazin-2-ylethylamino)butanoate
CID 64580462
ethyl 3-[(2-methoxy-4-pyridinyl)methylamino]propanoate
CID 62990254
ethyl 2-(3-methoxypyrazin-2-yl)acetate
CID 112692734
(pyridine-3-carbonylamino)methyl butanoate
CID 138705851
ethyl 2-[propan-2-yl(pyrazine-2-carbonyl)amino]acetate
CID 54901193

Frequently Asked Questions

What is the IUPAC name of 2-methoxypyrazine;sulfanylmethyl butanoate?
The IUPAC name of 2-methoxypyrazine;sulfanylmethyl butanoate (CID 174923170) is 2-methoxypyrazine;sulfanylmethyl butanoate.
What is the SMILES notation for 2-methoxypyrazine;sulfanylmethyl butanoate?
The canonical SMILES for 2-methoxypyrazine;sulfanylmethyl butanoate is CCCC(=O)OCS.COc1cnccn1.
What is the InChIKey of 2-methoxypyrazine;sulfanylmethyl butanoate?
The InChIKey is VBGXVFQRTGTIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O.C5H10O2S/c1-8-5-4-6-2-3-7-5;1-2-3-5(6)7-4-8/h2-4H,1H3;8H,2-4H2,1H3.
What are the key properties of 2-methoxypyrazine;sulfanylmethyl butanoate?
2-methoxypyrazine;sulfanylmethyl butanoate has a molecular weight of 244.32 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxypyrazine;sulfanylmethyl butanoate is sourced from PubChem (CID 174923170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).