2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid

C12H13NO3S — CID 43351408

IUPAC2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SCC(=O)N1CCC1
InChIInChI=1S/C12H13NO3S/c14-11(13-6-3-7-13)8-17-10-5-2-1-4-9(10)12(15)16/h1-2,4-5H,3,6-8H2,(H,15,16)
InChIKeyORSTWYORRYHTJQ-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.71
Rot. Bonds4

About 2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid

2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 43351408) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid
PubChem CID43351408
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SCC(=O)N1CCC1
InChIInChI=1S/C12H13NO3S/c14-11(13-6-3-7-13)8-17-10-5-2-1-4-9(10)12(15)16/h1-2,4-5H,3,6-8H2,(H,15,16)
InChIKeyORSTWYORRYHTJQ-UHFFFAOYSA-N
XLogP1.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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N-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
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(2R)-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]amino]propanoic acid
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2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-(1-phenylethyl)benzamide
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(2-amino-2-oxoethyl) 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 2648719
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-(2-phenylethyl)benzamide
CID 24817982
2-methyl-1-[4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]piperazin-1-yl]-2-phenylpropan-1-one
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2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-bromobenzoic acid
CID 115382038
N-[2-(ethylamino)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
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2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-pentylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid (CID 43351408) is 2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid is O=C(O)c1ccccc1SCC(=O)N1CCC1.
What is the InChIKey of 2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is ORSTWYORRYHTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c14-11(13-6-3-7-13)8-17-10-5-2-1-4-9(10)12(15)16/h1-2,4-5H,3,6-8H2,(H,15,16).
What are the key properties of 2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid?
2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 251.31 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 43351408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).