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

C14H20O4S — CID 63857268

IUPAC3-[3-(3-methoxypropylsulfanyl)propoxy]benzoic acid
SMILESCOCCCSCCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C14H20O4S/c1-17-7-3-9-19-10-4-8-18-13-6-2-5-12(11-13)14(15)16/h2,5-6,11H,3-4,7-10H2,1H3,(H,15,16)
InChIKeyDCDNEWABWJDRLE-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.92
Rot. Bonds10

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

3-[3-(3-methoxypropylsulfanyl)propoxy]benzoic acid (PubChem CID 63857268) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-[3-(3-methoxypropylsulfanyl)propoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-(3-methoxypropylsulfanyl)propoxy]benzoic acid
PubChem CID63857268
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name3-[3-(3-methoxypropylsulfanyl)propoxy]benzoic acid
SMILESCOCCCSCCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C14H20O4S/c1-17-7-3-9-19-10-4-8-18-13-6-2-5-12(11-13)14(15)16/h2,5-6,11H,3-4,7-10H2,1H3,(H,15,16)
InChIKeyDCDNEWABWJDRLE-UHFFFAOYSA-N
XLogP2.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.92
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

3-[3-(3-hydroxypropylsulfanyl)propoxy]benzoic acid
CID 66127273
3-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 63073270
1-[3-(4-methoxybutoxy)phenyl]ethanone
CID 57239152
3-(2-acetylsulfanylethoxy)benzoic acid
CID 86044923
3-[3-(furan-2-ylmethylsulfanyl)propoxy]benzoic acid
CID 63100318
3-[2-(4-methoxyphenyl)sulfanylethoxy]benzoic acid
CID 43532423
3-(4-methoxybutylsulfanyl)benzoic acid
CID 104646831
3-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 63072752
3-[[bis(2-methoxyethyl)amino]methoxy]benzoic acid
CID 20989136
3-[3-(3-chlorophenyl)sulfanylpropoxy]benzoic acid
CID 63530993
3-(3-cyclopentylsulfanylpropoxy)benzoic acid
CID 63115754
3-[(2S)-2-hydroxy-3-methoxypropoxy]benzoic acid
CID 93020031

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methoxypropylsulfanyl)propoxy]benzoic acid?
The IUPAC name of 3-[3-(3-methoxypropylsulfanyl)propoxy]benzoic acid (CID 63857268) is 3-[3-(3-methoxypropylsulfanyl)propoxy]benzoic acid.
What is the SMILES notation for 3-[3-(3-methoxypropylsulfanyl)propoxy]benzoic acid?
The canonical SMILES for 3-[3-(3-methoxypropylsulfanyl)propoxy]benzoic acid is COCCCSCCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3-(3-methoxypropylsulfanyl)propoxy]benzoic acid?
The InChIKey is DCDNEWABWJDRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-17-7-3-9-19-10-4-8-18-13-6-2-5-12(11-13)14(15)16/h2,5-6,11H,3-4,7-10H2,1H3,(H,15,16).
What are the key properties of 3-[3-(3-methoxypropylsulfanyl)propoxy]benzoic acid?
3-[3-(3-methoxypropylsulfanyl)propoxy]benzoic acid has a molecular weight of 284.38 g/mol, XLogP of 2.92, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methoxypropylsulfanyl)propoxy]benzoic acid is sourced from PubChem (CID 63857268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).