2-ethylsulfanyl-6-(3-methoxypyrrolidin-1-yl)benzoic acid

C14H19NO3S — CID 103540183

IUPAC2-ethylsulfanyl-6-(3-methoxypyrrolidin-1-yl)benzoic acid
SMILESCCSc1cccc(N2CCC(OC)C2)c1C(=O)O
InChIInChI=1S/C14H19NO3S/c1-3-19-12-6-4-5-11(13(12)14(16)17)15-8-7-10(9-15)18-2/h4-6,10H,3,7-9H2,1-2H3,(H,16,17)
InChIKeyOZTZGOSDXNBWHY-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.72
Rot. Bonds5

About 2-ethylsulfanyl-6-(3-methoxypyrrolidin-1-yl)benzoic acid

2-ethylsulfanyl-6-(3-methoxypyrrolidin-1-yl)benzoic acid (PubChem CID 103540183) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-(3-methoxypyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-ethylsulfanyl-6-(3-methoxypyrrolidin-1-yl)benzoic acid
PubChem CID103540183
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-ethylsulfanyl-6-(3-methoxypyrrolidin-1-yl)benzoic acid
SMILESCCSc1cccc(N2CCC(OC)C2)c1C(=O)O
InChIInChI=1S/C14H19NO3S/c1-3-19-12-6-4-5-11(13(12)14(16)17)15-8-7-10(9-15)18-2/h4-6,10H,3,7-9H2,1-2H3,(H,16,17)
InChIKeyOZTZGOSDXNBWHY-UHFFFAOYSA-N
XLogP2.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-methoxypyrrolidin-1-yl)-6-methylsulfanylphenyl]methanamine
CID 103530704
2-amino-3-(3-methoxypyrrolidin-1-yl)benzamide
CID 103537154
2-ethylsulfanyl-6-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 106586947
2-chloro-3-[(3S)-3-methoxypyrrolidin-1-yl]benzenethiol
CID 175604940
2-ethylsulfanyl-6-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 114797865
1-(3-chloro-2-fluorophenyl)-3-methoxypyrrolidine
CID 90124088
6-(3-methoxypyrrolidin-1-yl)pyridazine-3-carboxylic acid
CID 103534319
(3S)-1-(3-bromo-2-chlorophenyl)-3-methoxypyrrolidine
CID 171782730
2-ethylsulfanyl-6-(oxolan-3-ylmethoxy)benzoic acid
CID 113386253
4-(3-methoxypyrrolidin-1-yl)quinoline-2-carboxylic acid
CID 103534309
2-[2-[cyclopropyl(methyl)amino]ethoxy]-6-ethylsulfanylbenzoic acid
CID 102741142
2-(3,4-dihydroxypyrrolidin-1-yl)-6-ethylsulfanylbenzenecarboximidamide
CID 106669765

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-(3-methoxypyrrolidin-1-yl)benzoic acid?
The IUPAC name of 2-ethylsulfanyl-6-(3-methoxypyrrolidin-1-yl)benzoic acid (CID 103540183) is 2-ethylsulfanyl-6-(3-methoxypyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 2-ethylsulfanyl-6-(3-methoxypyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 2-ethylsulfanyl-6-(3-methoxypyrrolidin-1-yl)benzoic acid is CCSc1cccc(N2CCC(OC)C2)c1C(=O)O.
What is the InChIKey of 2-ethylsulfanyl-6-(3-methoxypyrrolidin-1-yl)benzoic acid?
The InChIKey is OZTZGOSDXNBWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-3-19-12-6-4-5-11(13(12)14(16)17)15-8-7-10(9-15)18-2/h4-6,10H,3,7-9H2,1-2H3,(H,16,17).
What are the key properties of 2-ethylsulfanyl-6-(3-methoxypyrrolidin-1-yl)benzoic acid?
2-ethylsulfanyl-6-(3-methoxypyrrolidin-1-yl)benzoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-(3-methoxypyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 103540183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).