3-[3-(furan-2-ylmethylsulfanyl)propoxy]benzoic acid

C15H16O4S — CID 63100318

IUPAC3-[3-(furan-2-ylmethylsulfanyl)propoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCCSCc2ccco2)c1
InChIInChI=1S/C15H16O4S/c16-15(17)12-4-1-5-13(10-12)18-8-3-9-20-11-14-6-2-7-19-14/h1-2,4-7,10H,3,8-9,11H2,(H,16,17)
InChIKeyIPELJOXUULODCN-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.68
Rot. Bonds8

About 3-[3-(furan-2-ylmethylsulfanyl)propoxy]benzoic acid

3-[3-(furan-2-ylmethylsulfanyl)propoxy]benzoic acid (PubChem CID 63100318) has the molecular formula C15H16O4S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-[3-(furan-2-ylmethylsulfanyl)propoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-(furan-2-ylmethylsulfanyl)propoxy]benzoic acid
PubChem CID63100318
Molecular FormulaC15H16O4S
Molecular Weight292.36 g/mol
Exact Mass292.08
IUPAC Name3-[3-(furan-2-ylmethylsulfanyl)propoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCCSCc2ccco2)c1
InChIInChI=1S/C15H16O4S/c16-15(17)12-4-1-5-13(10-12)18-8-3-9-20-11-14-6-2-7-19-14/h1-2,4-7,10H,3,8-9,11H2,(H,16,17)
InChIKeyIPELJOXUULODCN-UHFFFAOYSA-N
XLogP3.68
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-phenoxypropylsulfanylmethyl)furan
CID 78846523
3-[3-(3-hydroxypropylsulfanyl)propoxy]benzoic acid
CID 66127273
3-[3-(3-methoxypropylsulfanyl)propoxy]benzoic acid
CID 63857268
2-[2-(3-bromophenoxy)ethylsulfanylmethyl]furan
CID 60625288
3-[3-(3-chlorophenyl)sulfanylpropoxy]benzoic acid
CID 63530993
3-(3-cyclopentylsulfanylpropoxy)benzoic acid
CID 63115754
3-(2-acetylsulfanylethoxy)benzoic acid
CID 86044923
3-[2-(3-hydroxy-2-methylpropyl)sulfanylethoxy]benzoic acid
CID 66103284
3-(3-cyclohexylsulfanylpropoxy)benzoic acid
CID 63529816
3-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethoxy]benzoic acid
CID 103260045
3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
CID 86096219
3-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 63072752

Frequently Asked Questions

What is the IUPAC name of 3-[3-(furan-2-ylmethylsulfanyl)propoxy]benzoic acid?
The IUPAC name of 3-[3-(furan-2-ylmethylsulfanyl)propoxy]benzoic acid (CID 63100318) is 3-[3-(furan-2-ylmethylsulfanyl)propoxy]benzoic acid.
What is the SMILES notation for 3-[3-(furan-2-ylmethylsulfanyl)propoxy]benzoic acid?
The canonical SMILES for 3-[3-(furan-2-ylmethylsulfanyl)propoxy]benzoic acid is O=C(O)c1cccc(OCCCSCc2ccco2)c1.
What is the InChIKey of 3-[3-(furan-2-ylmethylsulfanyl)propoxy]benzoic acid?
The InChIKey is IPELJOXUULODCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4S/c16-15(17)12-4-1-5-13(10-12)18-8-3-9-20-11-14-6-2-7-19-14/h1-2,4-7,10H,3,8-9,11H2,(H,16,17).
What are the key properties of 3-[3-(furan-2-ylmethylsulfanyl)propoxy]benzoic acid?
3-[3-(furan-2-ylmethylsulfanyl)propoxy]benzoic acid has a molecular weight of 292.36 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(furan-2-ylmethylsulfanyl)propoxy]benzoic acid is sourced from PubChem (CID 63100318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).