5-pentylsulfanylfuran-2-carboxylic acid

C10H14O3S — CID 21162492

IUPAC5-pentylsulfanylfuran-2-carboxylic acid
SMILESCCCCCSc1ccc(C(=O)O)o1
InChIInChI=1S/C10H14O3S/c1-2-3-4-7-14-9-6-5-8(13-9)10(11)12/h5-6H,2-4,7H2,1H3,(H,11,12)
InChIKeyUDHNWEBVLZJJSE-UHFFFAOYSA-N
MW214.29 g/mol
LogP3.26
Rot. Bonds6

About 5-pentylsulfanylfuran-2-carboxylic acid

5-pentylsulfanylfuran-2-carboxylic acid (PubChem CID 21162492) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is 5-pentylsulfanylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-pentylsulfanylfuran-2-carboxylic acid
PubChem CID21162492
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Name5-pentylsulfanylfuran-2-carboxylic acid
SMILESCCCCCSc1ccc(C(=O)O)o1
InChIInChI=1S/C10H14O3S/c1-2-3-4-7-14-9-6-5-8(13-9)10(11)12/h5-6H,2-4,7H2,1H3,(H,11,12)
InChIKeyUDHNWEBVLZJJSE-UHFFFAOYSA-N
XLogP3.26
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-pentylsulfanylfuran-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-decylsulfanylfuran-2-carboxylic acid
CID 21327068
3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoic acid
CID 21488771
5-(2-aminoethylsulfanyl)furan-2-carboxylic acid
CID 63942556
5-hexylfuran-2-carboxylic acid
CID 86015959
5-pentadecylfuran-2-carboxylic acid
CID 177129672
5-(2-methylidenebutylsulfanyl)furan-2-carboxylic acid
CID 66044939
5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]furan-2-carboxylic acid
CID 63943546
1-[5-(8-phenoxyoctylsulfanyl)furan-2-yl]butan-1-one
CID 22154490
5-[2-(4-methoxyphenoxy)ethylsulfanyl]furan-2-carboxylic acid
CID 63942993
2-acetamidoethyl 3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoate
CID 54341232
5-(3-hydroxy-2-methylpropyl)sulfanylfuran-2-carboxylic acid
CID 66104193
5-pentanoylfuran-2-carboxylic acid
CID 97034823

Frequently Asked Questions

What is the IUPAC name of 5-pentylsulfanylfuran-2-carboxylic acid?
The IUPAC name of 5-pentylsulfanylfuran-2-carboxylic acid (CID 21162492) is 5-pentylsulfanylfuran-2-carboxylic acid.
What is the SMILES notation for 5-pentylsulfanylfuran-2-carboxylic acid?
The canonical SMILES for 5-pentylsulfanylfuran-2-carboxylic acid is CCCCCSc1ccc(C(=O)O)o1.
What is the InChIKey of 5-pentylsulfanylfuran-2-carboxylic acid?
The InChIKey is UDHNWEBVLZJJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S/c1-2-3-4-7-14-9-6-5-8(13-9)10(11)12/h5-6H,2-4,7H2,1H3,(H,11,12).
What are the key properties of 5-pentylsulfanylfuran-2-carboxylic acid?
5-pentylsulfanylfuran-2-carboxylic acid has a molecular weight of 214.29 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentylsulfanylfuran-2-carboxylic acid is sourced from PubChem (CID 21162492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).