methyl 3-[(5-formyl-3-methyl-2-pyridinyl)sulfanyl]propanoate

C11H13NO3S — CID 80639443

IUPACmethyl 3-[(5-formyl-3-methyl-2-pyridinyl)sulfanyl]propanoate
SMILESCOC(=O)CCSc1ncc(C=O)cc1C
InChIInChI=1S/C11H13NO3S/c1-8-5-9(7-13)6-12-11(8)16-4-3-10(14)15-2/h5-7H,3-4H2,1-2H3
InChIKeyGBHLJQTWPJOIMX-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.86
Rot. Bonds5

About methyl 3-[(5-formyl-3-methyl-2-pyridinyl)sulfanyl]propanoate

methyl 3-[(5-formyl-3-methyl-2-pyridinyl)sulfanyl]propanoate (PubChem CID 80639443) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is methyl 3-[(5-formyl-3-methyl-2-pyridinyl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-formyl-3-methyl-2-pyridinyl)sulfanyl]propanoate
PubChem CID80639443
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Namemethyl 3-[(5-formyl-3-methyl-2-pyridinyl)sulfanyl]propanoate
SMILESCOC(=O)CCSc1ncc(C=O)cc1C
InChIInChI=1S/C11H13NO3S/c1-8-5-9(7-13)6-12-11(8)16-4-3-10(14)15-2/h5-7H,3-4H2,1-2H3
InChIKeyGBHLJQTWPJOIMX-UHFFFAOYSA-N
XLogP1.86
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-formyl-3-methyl-2-pyridinyl)sulfanyl]propanoate?
The IUPAC name of methyl 3-[(5-formyl-3-methyl-2-pyridinyl)sulfanyl]propanoate (CID 80639443) is methyl 3-[(5-formyl-3-methyl-2-pyridinyl)sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[(5-formyl-3-methyl-2-pyridinyl)sulfanyl]propanoate?
The canonical SMILES for methyl 3-[(5-formyl-3-methyl-2-pyridinyl)sulfanyl]propanoate is COC(=O)CCSc1ncc(C=O)cc1C.
What is the InChIKey of methyl 3-[(5-formyl-3-methyl-2-pyridinyl)sulfanyl]propanoate?
The InChIKey is GBHLJQTWPJOIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-8-5-9(7-13)6-12-11(8)16-4-3-10(14)15-2/h5-7H,3-4H2,1-2H3.
What are the key properties of methyl 3-[(5-formyl-3-methyl-2-pyridinyl)sulfanyl]propanoate?
methyl 3-[(5-formyl-3-methyl-2-pyridinyl)sulfanyl]propanoate has a molecular weight of 239.30 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-formyl-3-methyl-2-pyridinyl)sulfanyl]propanoate is sourced from PubChem (CID 80639443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).