2-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzoic acid

C13H15NO4S — CID 1249560

IUPAC2-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SCC(=O)N1CCOCC1
InChIInChI=1S/C13H15NO4S/c15-12(14-5-7-18-8-6-14)9-19-11-4-2-1-3-10(11)13(16)17/h1-4H,5-9H2,(H,16,17)
InChIKeyBPCHMUBDRHYFIM-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.34
Rot. Bonds4

About 2-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzoic acid

2-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzoic acid (PubChem CID 1249560) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzoic acid
PubChem CID1249560
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name2-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SCC(=O)N1CCOCC1
InChIInChI=1S/C13H15NO4S/c15-12(14-5-7-18-8-6-14)9-19-11-4-2-1-3-10(11)13(16)17/h1-4H,5-9H2,(H,16,17)
InChIKeyBPCHMUBDRHYFIM-UHFFFAOYSA-N
XLogP1.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-({[(2-Methoxyethyl)carbamoyl]methyl}sulfanyl)benzoic acid
CID 2446596
2-[(2-Oxo-2-piperidin-1-ylethyl)thio]benzoic acid
CID 686900
2-[(1-Ethyl-2,5-dioxopyrrolidin-3-YL)thio]benzoic acid
CID 2918943
2-({[Cyclohexyl(methyl)carbamoyl]methyl}sulfanyl)benzoic acid
CID 2341510
2-((1-Methyl-2,5-dioxopyrrolidin-3-yl)thio)benzoic acid
CID 3150950
2-(2-Oxo-2-piperidin-1-ylethyl)sulfonylbenzoic acid
CID 5300042
4-Morpholinecarbo(dithioperoxo)thioic acid, 2-carboxyphenyl ester
CID 72600
2-((2-Oxo-2-(pyrrolidin-1-yl)ethyl)sulfanyl)benzoic acid
CID 2341518
2-{[(Dimethylcarbamoyl)methyl]sulfanyl}benzoic acid
CID 4962315
(2-Morpholin-4-yl-2-oxoethyl) 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 2997998
2-((1-Butyl-2,5-dioxopyrrolidin-3-yl)thio)benzoic acid
CID 3149564
(2-Oxo-2-piperidin-1-ylethyl) 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzoate
CID 3650523

Frequently Asked Questions

What is the IUPAC name of 2-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzoic acid?
The IUPAC name of 2-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzoic acid (CID 1249560) is 2-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzoic acid?
The canonical SMILES for 2-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzoic acid is O=C(O)c1ccccc1SCC(=O)N1CCOCC1.
What is the InChIKey of 2-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzoic acid?
The InChIKey is BPCHMUBDRHYFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c15-12(14-5-7-18-8-6-14)9-19-11-4-2-1-3-10(11)13(16)17/h1-4H,5-9H2,(H,16,17).
What are the key properties of 2-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzoic acid?
2-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzoic acid has a molecular weight of 281.33 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzoic acid is sourced from PubChem (CID 1249560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).