5-[1-(3-aminopropylsulfanyl)ethyl]furan-2-carboxylic acid

C10H15NO3S — CID 79083738

IUPAC5-[1-(3-aminopropylsulfanyl)ethyl]furan-2-carboxylic acid
SMILESCC(SCCCN)c1ccc(C(=O)O)o1
InChIInChI=1S/C10H15NO3S/c1-7(15-6-2-5-11)8-3-4-9(14-8)10(12)13/h3-4,7H,2,5-6,11H2,1H3,(H,12,13)
InChIKeyBRPZVJOZLNRPLG-UHFFFAOYSA-N
MW229.30 g/mol
LogP2.12
Rot. Bonds6

About 5-[1-(3-aminopropylsulfanyl)ethyl]furan-2-carboxylic acid

5-[1-(3-aminopropylsulfanyl)ethyl]furan-2-carboxylic acid (PubChem CID 79083738) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 5-[1-(3-aminopropylsulfanyl)ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(3-aminopropylsulfanyl)ethyl]furan-2-carboxylic acid
PubChem CID79083738
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name5-[1-(3-aminopropylsulfanyl)ethyl]furan-2-carboxylic acid
SMILESCC(SCCCN)c1ccc(C(=O)O)o1
InChIInChI=1S/C10H15NO3S/c1-7(15-6-2-5-11)8-3-4-9(14-8)10(12)13/h3-4,7H,2,5-6,11H2,1H3,(H,12,13)
InChIKeyBRPZVJOZLNRPLG-UHFFFAOYSA-N
XLogP2.12
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 52.12
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 5-[1-(3-aminopropylsulfanyl)ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-(3-aminopropylsulfanyl)ethyl]furan-2-carboxylic acid (CID 79083738) is 5-[1-(3-aminopropylsulfanyl)ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-(3-aminopropylsulfanyl)ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-(3-aminopropylsulfanyl)ethyl]furan-2-carboxylic acid is CC(SCCCN)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[1-(3-aminopropylsulfanyl)ethyl]furan-2-carboxylic acid?
The InChIKey is BRPZVJOZLNRPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-7(15-6-2-5-11)8-3-4-9(14-8)10(12)13/h3-4,7H,2,5-6,11H2,1H3,(H,12,13).
What are the key properties of 5-[1-(3-aminopropylsulfanyl)ethyl]furan-2-carboxylic acid?
5-[1-(3-aminopropylsulfanyl)ethyl]furan-2-carboxylic acid has a molecular weight of 229.30 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-aminopropylsulfanyl)ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 79083738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).