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

C15H20O4S — CID 106496404

IUPAC2-[3-(oxolan-2-ylmethylsulfanyl)propoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCCSCC1CCCO1
InChIInChI=1S/C15H20O4S/c16-15(17)13-6-1-2-7-14(13)19-9-4-10-20-11-12-5-3-8-18-12/h1-2,6-7,12H,3-5,8-11H2,(H,16,17)
InChIKeySDXMUEDJQMBBDQ-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.07
Rot. Bonds8

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

2-[3-(oxolan-2-ylmethylsulfanyl)propoxy]benzoic acid (PubChem CID 106496404) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-[3-(oxolan-2-ylmethylsulfanyl)propoxy]benzoic acid.

Molecular Properties

Compound Name2-[3-(oxolan-2-ylmethylsulfanyl)propoxy]benzoic acid
PubChem CID106496404
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name2-[3-(oxolan-2-ylmethylsulfanyl)propoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCCSCC1CCCO1
InChIInChI=1S/C15H20O4S/c16-15(17)13-6-1-2-7-14(13)19-9-4-10-20-11-12-5-3-8-18-12/h1-2,6-7,12H,3-5,8-11H2,(H,16,17)
InChIKeySDXMUEDJQMBBDQ-UHFFFAOYSA-N
XLogP3.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.07
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-(cyclopentylmethylsulfanyl)propoxy]benzoic acid
CID 63119953
[2-[3-(oxolan-2-ylmethylsulfanyl)propoxy]phenyl]methanamine
CID 106495036
[2-[2-(oxolan-2-ylmethylsulfanyl)ethoxy]phenyl]methanamine
CID 106495037
4-methyl-2-[3-(oxolan-2-yl)propoxy]benzoic acid
CID 65158770
4-bromo-2-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 65159009
2-(oxolan-2-ylmethoxy)benzamide
CID 24633130
2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 40605283
2-[2-(3-aminopropylsulfanyl)ethoxy]benzoic acid
CID 66217274
N-[2-(2-methoxyphenoxy)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 46562523
2-(12-hexylsulfanyldodecoxy)benzoic acid
CID 139706112
2-fluoro-6-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 107014133
2-(3-tert-butylsulfanylpropoxy)benzoic acid
CID 55180903

Frequently Asked Questions

What is the IUPAC name of 2-[3-(oxolan-2-ylmethylsulfanyl)propoxy]benzoic acid?
The IUPAC name of 2-[3-(oxolan-2-ylmethylsulfanyl)propoxy]benzoic acid (CID 106496404) is 2-[3-(oxolan-2-ylmethylsulfanyl)propoxy]benzoic acid.
What is the SMILES notation for 2-[3-(oxolan-2-ylmethylsulfanyl)propoxy]benzoic acid?
The canonical SMILES for 2-[3-(oxolan-2-ylmethylsulfanyl)propoxy]benzoic acid is O=C(O)c1ccccc1OCCCSCC1CCCO1.
What is the InChIKey of 2-[3-(oxolan-2-ylmethylsulfanyl)propoxy]benzoic acid?
The InChIKey is SDXMUEDJQMBBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c16-15(17)13-6-1-2-7-14(13)19-9-4-10-20-11-12-5-3-8-18-12/h1-2,6-7,12H,3-5,8-11H2,(H,16,17).
What are the key properties of 2-[3-(oxolan-2-ylmethylsulfanyl)propoxy]benzoic acid?
2-[3-(oxolan-2-ylmethylsulfanyl)propoxy]benzoic acid has a molecular weight of 296.39 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(oxolan-2-ylmethylsulfanyl)propoxy]benzoic acid is sourced from PubChem (CID 106496404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).