3-(5-sulfanylfuran-2-yl)propanoic acid

C7H8O3S — CID 119087453

IUPAC3-(5-sulfanylfuran-2-yl)propanoic acid
SMILESO=C(O)CCc1ccc(S)o1
InChIInChI=1S/C7H8O3S/c8-6(9)3-1-5-2-4-7(11)10-5/h2,4,11H,1,3H2,(H,8,9)
InChIKeyIBRQERDPMFPSMH-UHFFFAOYSA-N
MW172.21 g/mol
LogP1.59
Rot. Bonds3

About 3-(5-sulfanylfuran-2-yl)propanoic acid

3-(5-sulfanylfuran-2-yl)propanoic acid (PubChem CID 119087453) has the molecular formula C7H8O3S and a molecular weight of 172.21 g/mol. Its IUPAC name is 3-(5-sulfanylfuran-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-sulfanylfuran-2-yl)propanoic acid
PubChem CID119087453
Molecular FormulaC7H8O3S
Molecular Weight172.21 g/mol
Exact Mass172.02
IUPAC Name3-(5-sulfanylfuran-2-yl)propanoic acid
SMILESO=C(O)CCc1ccc(S)o1
InChIInChI=1S/C7H8O3S/c8-6(9)3-1-5-2-4-7(11)10-5/h2,4,11H,1,3H2,(H,8,9)
InChIKeyIBRQERDPMFPSMH-UHFFFAOYSA-N
XLogP1.59
TPSA50.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(5-cyclopentylfuran-2-yl)propanoic acid
CID 83820418
3-[5-(4-bromophenyl)furan-2-yl]propanoic acid
CID 3244890
ethane;3-(5-phenacylfuran-2-yl)propanoic acid
CID 143696693
3-[5-(3-chloro-3-oxopropyl)furan-2-yl]propanoyl chloride
CID 101056129
3-[5-(thian-4-yl)furan-2-yl]propanoic acid
CID 83824815
3-[5-(4-bromo-3-methylphenyl)furan-2-yl]propanoic acid
CID 91686816
3-[5-(2-chlorophenoxy)furan-2-yl]propanoic acid
CID 28814865
3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]propanoic acid
CID 155486740
4-(5-formyloxyfuran-2-yl)butanoic acid
CID 121288556
1,11-bis(5-methylfuran-2-yl)undecane-3,6,9-trione
CID 71384501
2-[2-[5-(3,4-dicarboxybutyl)furan-2-yl]ethyl]butanedioic acid
CID 118899413
5-[2-(5-methylfuran-2-yl)ethylamino]pentanoic acid
CID 115219138

Frequently Asked Questions

What is the IUPAC name of 3-(5-sulfanylfuran-2-yl)propanoic acid?
The IUPAC name of 3-(5-sulfanylfuran-2-yl)propanoic acid (CID 119087453) is 3-(5-sulfanylfuran-2-yl)propanoic acid.
What is the SMILES notation for 3-(5-sulfanylfuran-2-yl)propanoic acid?
The canonical SMILES for 3-(5-sulfanylfuran-2-yl)propanoic acid is O=C(O)CCc1ccc(S)o1.
What is the InChIKey of 3-(5-sulfanylfuran-2-yl)propanoic acid?
The InChIKey is IBRQERDPMFPSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S/c8-6(9)3-1-5-2-4-7(11)10-5/h2,4,11H,1,3H2,(H,8,9).
What are the key properties of 3-(5-sulfanylfuran-2-yl)propanoic acid?
3-(5-sulfanylfuran-2-yl)propanoic acid has a molecular weight of 172.21 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-sulfanylfuran-2-yl)propanoic acid is sourced from PubChem (CID 119087453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).