5-decylsulfanylfuran-2-carboxylic acid

C15H24O3S — CID 21327068

IUPAC5-decylsulfanylfuran-2-carboxylic acid
SMILESCCCCCCCCCCSc1ccc(C(=O)O)o1
InChIInChI=1S/C15H24O3S/c1-2-3-4-5-6-7-8-9-12-19-14-11-10-13(18-14)15(16)17/h10-11H,2-9,12H2,1H3,(H,16,17)
InChIKeyIYFGRQYRMWTJLE-UHFFFAOYSA-N
MW284.42 g/mol
LogP5.21
Rot. Bonds11

About 5-decylsulfanylfuran-2-carboxylic acid

5-decylsulfanylfuran-2-carboxylic acid (PubChem CID 21327068) has the molecular formula C15H24O3S and a molecular weight of 284.42 g/mol. Its IUPAC name is 5-decylsulfanylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-decylsulfanylfuran-2-carboxylic acid
PubChem CID21327068
Molecular FormulaC15H24O3S
Molecular Weight284.42 g/mol
Exact Mass284.14
IUPAC Name5-decylsulfanylfuran-2-carboxylic acid
SMILESCCCCCCCCCCSc1ccc(C(=O)O)o1
InChIInChI=1S/C15H24O3S/c1-2-3-4-5-6-7-8-9-12-19-14-11-10-13(18-14)15(16)17/h10-11H,2-9,12H2,1H3,(H,16,17)
InChIKeyIYFGRQYRMWTJLE-UHFFFAOYSA-N
XLogP5.21
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.42
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-pentylsulfanylfuran-2-carboxylic acid
CID 21162492
3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoic acid
CID 21488771
5-(2-aminoethylsulfanyl)furan-2-carboxylic acid
CID 63942556
5-pentadecylfuran-2-carboxylic acid
CID 177129672
5-hexylfuran-2-carboxylic acid
CID 86015959
1-[5-(8-phenoxyoctylsulfanyl)furan-2-yl]butan-1-one
CID 22154490
2-acetamidoethyl 3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoate
CID 54341232
5-(2-methylidenebutylsulfanyl)furan-2-carboxylic acid
CID 66044939
5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]furan-2-carboxylic acid
CID 63943546
2-(4-icosylsulfanylphenyl)acetic acid
CID 139754603
5-(1-hydroxyheptyl)furan-2-carboxylic acid
CID 12718415
5-[2-(4-methoxyphenoxy)ethylsulfanyl]furan-2-carboxylic acid
CID 63942993

Frequently Asked Questions

What is the IUPAC name of 5-decylsulfanylfuran-2-carboxylic acid?
The IUPAC name of 5-decylsulfanylfuran-2-carboxylic acid (CID 21327068) is 5-decylsulfanylfuran-2-carboxylic acid.
What is the SMILES notation for 5-decylsulfanylfuran-2-carboxylic acid?
The canonical SMILES for 5-decylsulfanylfuran-2-carboxylic acid is CCCCCCCCCCSc1ccc(C(=O)O)o1.
What is the InChIKey of 5-decylsulfanylfuran-2-carboxylic acid?
The InChIKey is IYFGRQYRMWTJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3S/c1-2-3-4-5-6-7-8-9-12-19-14-11-10-13(18-14)15(16)17/h10-11H,2-9,12H2,1H3,(H,16,17).
What are the key properties of 5-decylsulfanylfuran-2-carboxylic acid?
5-decylsulfanylfuran-2-carboxylic acid has a molecular weight of 284.42 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decylsulfanylfuran-2-carboxylic acid is sourced from PubChem (CID 21327068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).