methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]butanoate

C13H19NO5S — CID 103173707

IUPACmethyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]butanoate
SMILESCOC(=O)CC(C)S(=O)Cc1nccc(OC)c1OC
InChIInChI=1S/C13H19NO5S/c1-9(7-12(15)18-3)20(16)8-10-13(19-4)11(17-2)5-6-14-10/h5-6,9H,7-8H2,1-4H3
InChIKeyGIJDBIOTNXWOCF-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.30
Rot. Bonds7

About methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]butanoate

methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]butanoate (PubChem CID 103173707) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]butanoate
PubChem CID103173707
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Namemethyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]butanoate
SMILESCOC(=O)CC(C)S(=O)Cc1nccc(OC)c1OC
InChIInChI=1S/C13H19NO5S/c1-9(7-12(15)18-3)20(16)8-10-13(19-4)11(17-2)5-6-14-10/h5-6,9H,7-8H2,1-4H3
InChIKeyGIJDBIOTNXWOCF-UHFFFAOYSA-N
XLogP1.30
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]propanoic acid
CID 103173703
methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]butanoate
CID 103172933
methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-2-methylpropanoate
CID 103172037
3-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]butanoic acid
CID 103172931
ethyl 2-[(3,4-dimethoxy-2-pyridinyl)methylamino]propanoate
CID 103172348
2-[(3,4-dimethoxy-2-pyridinyl)methylamino]-N,N-dimethylpropanamide
CID 103172328
3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline
CID 103174682
2-acetamido-3-(3,4-dimethoxy-2-pyridinyl)propanoic acid
CID 103173065
1-(3,4-dimethoxy-2-pyridinyl)-N-methoxymethanamine
CID 103172527
2-(chloromethyl)-3,4-dimethoxypyridine
CID 5079722
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylprop-2-en-1-amine
CID 103172790
methyl 3-(quinolin-2-ylmethylsulfinyl)butanoate
CID 66115990

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]butanoate?
The IUPAC name of methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]butanoate (CID 103173707) is methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]butanoate.
What is the SMILES notation for methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]butanoate?
The canonical SMILES for methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]butanoate is COC(=O)CC(C)S(=O)Cc1nccc(OC)c1OC.
What is the InChIKey of methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]butanoate?
The InChIKey is GIJDBIOTNXWOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-9(7-12(15)18-3)20(16)8-10-13(19-4)11(17-2)5-6-14-10/h5-6,9H,7-8H2,1-4H3.
What are the key properties of methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]butanoate?
methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]butanoate has a molecular weight of 301.36 g/mol, XLogP of 1.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]butanoate is sourced from PubChem (CID 103173707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).