3-[(3-methylsulfanylpropylamino)methyl]furan-2-carboxylic acid

C10H15NO3S — CID 103251997

IUPAC3-[(3-methylsulfanylpropylamino)methyl]furan-2-carboxylic acid
SMILESCSCCCNCc1ccoc1C(=O)O
InChIInChI=1S/C10H15NO3S/c1-15-6-2-4-11-7-8-3-5-14-9(8)10(12)13/h3,5,11H,2,4,6-7H2,1H3,(H,12,13)
InChIKeyJRWHQVGXSHTQHG-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.82
Rot. Bonds7

About 3-[(3-methylsulfanylpropylamino)methyl]furan-2-carboxylic acid

3-[(3-methylsulfanylpropylamino)methyl]furan-2-carboxylic acid (PubChem CID 103251997) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 3-[(3-methylsulfanylpropylamino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methylsulfanylpropylamino)methyl]furan-2-carboxylic acid
PubChem CID103251997
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name3-[(3-methylsulfanylpropylamino)methyl]furan-2-carboxylic acid
SMILESCSCCCNCc1ccoc1C(=O)O
InChIInChI=1S/C10H15NO3S/c1-15-6-2-4-11-7-8-3-5-14-9(8)10(12)13/h3,5,11H,2,4,6-7H2,1H3,(H,12,13)
InChIKeyJRWHQVGXSHTQHG-UHFFFAOYSA-N
XLogP1.82
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylsulfanylpropylamino)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(3-methylsulfanylpropylamino)methyl]furan-2-carboxylic acid (CID 103251997) is 3-[(3-methylsulfanylpropylamino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(3-methylsulfanylpropylamino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(3-methylsulfanylpropylamino)methyl]furan-2-carboxylic acid is CSCCCNCc1ccoc1C(=O)O.
What is the InChIKey of 3-[(3-methylsulfanylpropylamino)methyl]furan-2-carboxylic acid?
The InChIKey is JRWHQVGXSHTQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-15-6-2-4-11-7-8-3-5-14-9(8)10(12)13/h3,5,11H,2,4,6-7H2,1H3,(H,12,13).
What are the key properties of 3-[(3-methylsulfanylpropylamino)methyl]furan-2-carboxylic acid?
3-[(3-methylsulfanylpropylamino)methyl]furan-2-carboxylic acid has a molecular weight of 229.30 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylsulfanylpropylamino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103251997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).