methyl 3-(5-formylfuran-2-yl)sulfanylpropanoate

C9H10O4S — CID 63803732

IUPACmethyl 3-(5-formylfuran-2-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc(C=O)o1
InChIInChI=1S/C9H10O4S/c1-12-8(11)4-5-14-9-3-2-7(6-10)13-9/h2-3,6H,4-5H2,1H3
InChIKeyROKANVKZFFPIMS-UHFFFAOYSA-N
MW214.24 g/mol
LogP1.75
Rot. Bonds5

About methyl 3-(5-formylfuran-2-yl)sulfanylpropanoate

methyl 3-(5-formylfuran-2-yl)sulfanylpropanoate (PubChem CID 63803732) has the molecular formula C9H10O4S and a molecular weight of 214.24 g/mol. Its IUPAC name is methyl 3-(5-formylfuran-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(5-formylfuran-2-yl)sulfanylpropanoate
PubChem CID63803732
Molecular FormulaC9H10O4S
Molecular Weight214.24 g/mol
Exact Mass214.03
IUPAC Namemethyl 3-(5-formylfuran-2-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc(C=O)o1
InChIInChI=1S/C9H10O4S/c1-12-8(11)4-5-14-9-3-2-7(6-10)13-9/h2-3,6H,4-5H2,1H3
InChIKeyROKANVKZFFPIMS-UHFFFAOYSA-N
XLogP1.75
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 51.75
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-formylfuran-2-yl)sulfanylpropanoate?
The IUPAC name of methyl 3-(5-formylfuran-2-yl)sulfanylpropanoate (CID 63803732) is methyl 3-(5-formylfuran-2-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(5-formylfuran-2-yl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(5-formylfuran-2-yl)sulfanylpropanoate is COC(=O)CCSc1ccc(C=O)o1.
What is the InChIKey of methyl 3-(5-formylfuran-2-yl)sulfanylpropanoate?
The InChIKey is ROKANVKZFFPIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S/c1-12-8(11)4-5-14-9-3-2-7(6-10)13-9/h2-3,6H,4-5H2,1H3.
What are the key properties of methyl 3-(5-formylfuran-2-yl)sulfanylpropanoate?
methyl 3-(5-formylfuran-2-yl)sulfanylpropanoate has a molecular weight of 214.24 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-formylfuran-2-yl)sulfanylpropanoate is sourced from PubChem (CID 63803732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).