3-[3-(3-hydroxypropylsulfanyl)propoxy]benzoic acid

C13H18O4S — CID 66127273

IUPAC3-[3-(3-hydroxypropylsulfanyl)propoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCCSCCCO)c1
InChIInChI=1S/C13H18O4S/c14-6-2-8-18-9-3-7-17-12-5-1-4-11(10-12)13(15)16/h1,4-5,10,14H,2-3,6-9H2,(H,15,16)
InChIKeyZAUACYKSFZASMN-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.27
Rot. Bonds9

About 3-[3-(3-hydroxypropylsulfanyl)propoxy]benzoic acid

3-[3-(3-hydroxypropylsulfanyl)propoxy]benzoic acid (PubChem CID 66127273) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-[3-(3-hydroxypropylsulfanyl)propoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-(3-hydroxypropylsulfanyl)propoxy]benzoic acid
PubChem CID66127273
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name3-[3-(3-hydroxypropylsulfanyl)propoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCCSCCCO)c1
InChIInChI=1S/C13H18O4S/c14-6-2-8-18-9-3-7-17-12-5-1-4-11(10-12)13(15)16/h1,4-5,10,14H,2-3,6-9H2,(H,15,16)
InChIKeyZAUACYKSFZASMN-UHFFFAOYSA-N
XLogP2.27
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.27
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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Related Compounds

3-[3-(3-methoxypropylsulfanyl)propoxy]benzoic acid
CID 63857268
3-[3-(furan-2-ylmethylsulfanyl)propoxy]benzoic acid
CID 63100318
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-propoxybenzamide
CID 103767620
3-[3-(3-chlorophenyl)sulfanylpropoxy]benzoic acid
CID 63530993
3-(3-cyclopentylsulfanylpropoxy)benzoic acid
CID 63115754
3-(2-acetylsulfanylethoxy)benzoic acid
CID 86044923
3-[3-[2-hydroxyethyl(methyl)amino]propoxy]benzoic acid
CID 20987555
3-[2-(3-hydroxy-2-methylpropyl)sulfanylethoxy]benzoic acid
CID 66103284
3-(3-cyclohexylsulfanylpropoxy)benzoic acid
CID 63529816
3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
CID 86096219
3-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 63072752
3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]benzoic acid
CID 107782738

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-hydroxypropylsulfanyl)propoxy]benzoic acid?
The IUPAC name of 3-[3-(3-hydroxypropylsulfanyl)propoxy]benzoic acid (CID 66127273) is 3-[3-(3-hydroxypropylsulfanyl)propoxy]benzoic acid.
What is the SMILES notation for 3-[3-(3-hydroxypropylsulfanyl)propoxy]benzoic acid?
The canonical SMILES for 3-[3-(3-hydroxypropylsulfanyl)propoxy]benzoic acid is O=C(O)c1cccc(OCCCSCCCO)c1.
What is the InChIKey of 3-[3-(3-hydroxypropylsulfanyl)propoxy]benzoic acid?
The InChIKey is ZAUACYKSFZASMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c14-6-2-8-18-9-3-7-17-12-5-1-4-11(10-12)13(15)16/h1,4-5,10,14H,2-3,6-9H2,(H,15,16).
What are the key properties of 3-[3-(3-hydroxypropylsulfanyl)propoxy]benzoic acid?
3-[3-(3-hydroxypropylsulfanyl)propoxy]benzoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-hydroxypropylsulfanyl)propoxy]benzoic acid is sourced from PubChem (CID 66127273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).