5-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-2-chlorobenzoic acid

C12H12ClNO3S — CID 113371637

IUPAC5-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-2-chlorobenzoic acid
SMILESO=C(O)c1cc(SCC(=O)N2CCC2)ccc1Cl
InChIInChI=1S/C12H12ClNO3S/c13-10-3-2-8(6-9(10)12(16)17)18-7-11(15)14-4-1-5-14/h2-3,6H,1,4-5,7H2,(H,16,17)
InChIKeyFXKZEPJSTRZPDH-UHFFFAOYSA-N
MW285.75 g/mol
LogP2.36
Rot. Bonds4

About 5-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-2-chlorobenzoic acid

5-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-2-chlorobenzoic acid (PubChem CID 113371637) has the molecular formula C12H12ClNO3S and a molecular weight of 285.75 g/mol. Its IUPAC name is 5-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-2-chlorobenzoic acid
PubChem CID113371637
Molecular FormulaC12H12ClNO3S
Molecular Weight285.75 g/mol
Exact Mass285.02
IUPAC Name5-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-2-chlorobenzoic acid
SMILESO=C(O)c1cc(SCC(=O)N2CCC2)ccc1Cl
InChIInChI=1S/C12H12ClNO3S/c13-10-3-2-8(6-9(10)12(16)17)18-7-11(15)14-4-1-5-14/h2-3,6H,1,4-5,7H2,(H,16,17)
InChIKeyFXKZEPJSTRZPDH-UHFFFAOYSA-N
XLogP2.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-(2-hydrazinyl-2-oxoethyl)sulfanylbenzoic acid
CID 82365787
4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid
CID 16791377
2-(3,4-difluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 51073254
5-[2-(azetidin-1-yl)-2-oxoethoxy]-2-chlorobenzoic acid
CID 106500805
4-[2-(azocan-1-yl)-2-oxoethyl]sulfanylbenzoic acid
CID 43242305
1-(azepan-1-yl)-2-naphthalen-2-ylsulfanylethanone
CID 56736237
2-(4-hydroxyphenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 61031200
2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid
CID 43351408
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-piperidin-1-ylethanone
CID 60652389
2-(3-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone
CID 62647379
1-(azepan-1-yl)-2-(2,6-dichlorophenyl)sulfanylethanone
CID 112778036
2-(2-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 2341550

Frequently Asked Questions

What is the IUPAC name of 5-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-2-chlorobenzoic acid?
The IUPAC name of 5-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-2-chlorobenzoic acid (CID 113371637) is 5-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-2-chlorobenzoic acid.
What is the SMILES notation for 5-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-2-chlorobenzoic acid?
The canonical SMILES for 5-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-2-chlorobenzoic acid is O=C(O)c1cc(SCC(=O)N2CCC2)ccc1Cl.
What is the InChIKey of 5-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-2-chlorobenzoic acid?
The InChIKey is FXKZEPJSTRZPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3S/c13-10-3-2-8(6-9(10)12(16)17)18-7-11(15)14-4-1-5-14/h2-3,6H,1,4-5,7H2,(H,16,17).
What are the key properties of 5-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-2-chlorobenzoic acid?
5-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-2-chlorobenzoic acid has a molecular weight of 285.75 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-2-chlorobenzoic acid is sourced from PubChem (CID 113371637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).