2-[3-(2-methoxyethoxy)propylsulfanyl]benzoic acid

C13H18O4S — CID 103408928

IUPAC2-[3-(2-methoxyethoxy)propylsulfanyl]benzoic acid
SMILESCOCCOCCCSc1ccccc1C(=O)O
InChIInChI=1S/C13H18O4S/c1-16-8-9-17-7-4-10-18-12-6-3-2-5-11(12)13(14)15/h2-3,5-6H,4,7-10H2,1H3,(H,14,15)
InChIKeyOUOCDTPBOIJZGM-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.53
Rot. Bonds9

About 2-[3-(2-methoxyethoxy)propylsulfanyl]benzoic acid

2-[3-(2-methoxyethoxy)propylsulfanyl]benzoic acid (PubChem CID 103408928) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-[3-(2-methoxyethoxy)propylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[3-(2-methoxyethoxy)propylsulfanyl]benzoic acid
PubChem CID103408928
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name2-[3-(2-methoxyethoxy)propylsulfanyl]benzoic acid
SMILESCOCCOCCCSc1ccccc1C(=O)O
InChIInChI=1S/C13H18O4S/c1-16-8-9-17-7-4-10-18-12-6-3-2-5-11(12)13(14)15/h2-3,5-6H,4,7-10H2,1H3,(H,14,15)
InChIKeyOUOCDTPBOIJZGM-UHFFFAOYSA-N
XLogP2.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.53
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

methyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate
CID 139077715
2-(2-hydroxy-3-methoxypropyl)sulfanylbenzoic acid
CID 63929597
2-[4-(methylamino)-4-oxobutyl]sulfanylbenzoic acid
CID 63893057
2-[6-(2-sulfanylphenoxy)hexylsulfanyl]benzoic acid
CID 54497585
dibutyl-bis[4-(2-carboxyphenyl)sulfanylbutyl]azanium
CID 67782643
2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid
CID 107262223
2-[2-(3-methoxypropoxy)ethylsulfanyl]phenol
CID 103182103
2-[2-(3-methoxypropoxy)ethylsulfanyl]pyridine-3-carboxylic acid
CID 103177403
2-pent-3-ynylsulfanylbenzoic acid
CID 104804176
2-(2-acetamidoethylsulfanyl)benzoic acid
CID 43241365
4-(3-methoxypropylsulfanyl)quinoline-3-carboxylic acid
CID 63858059
4-bromo-2-(3-ethoxypropylsulfanyl)benzoic acid
CID 115381789

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxyethoxy)propylsulfanyl]benzoic acid?
The IUPAC name of 2-[3-(2-methoxyethoxy)propylsulfanyl]benzoic acid (CID 103408928) is 2-[3-(2-methoxyethoxy)propylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[3-(2-methoxyethoxy)propylsulfanyl]benzoic acid?
The canonical SMILES for 2-[3-(2-methoxyethoxy)propylsulfanyl]benzoic acid is COCCOCCCSc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-(2-methoxyethoxy)propylsulfanyl]benzoic acid?
The InChIKey is OUOCDTPBOIJZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-16-8-9-17-7-4-10-18-12-6-3-2-5-11(12)13(14)15/h2-3,5-6H,4,7-10H2,1H3,(H,14,15).
What are the key properties of 2-[3-(2-methoxyethoxy)propylsulfanyl]benzoic acid?
2-[3-(2-methoxyethoxy)propylsulfanyl]benzoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxyethoxy)propylsulfanyl]benzoic acid is sourced from PubChem (CID 103408928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).