4-(2-chlorobenzoyl)thiomorpholine-3-carboxylic acid

C12H12ClNO3S — CID 78979560

IUPAC4-(2-chlorobenzoyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)c1ccccc1Cl
InChIInChI=1S/C12H12ClNO3S/c13-9-4-2-1-3-8(9)11(15)14-5-6-18-7-10(14)12(16)17/h1-4,10H,5-7H2,(H,16,17)
InChIKeyDBRSHPUMVSSTEG-UHFFFAOYSA-N
MW285.75 g/mol
LogP1.98
Rot. Bonds2

About 4-(2-chlorobenzoyl)thiomorpholine-3-carboxylic acid

4-(2-chlorobenzoyl)thiomorpholine-3-carboxylic acid (PubChem CID 78979560) has the molecular formula C12H12ClNO3S and a molecular weight of 285.75 g/mol. Its IUPAC name is 4-(2-chlorobenzoyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-chlorobenzoyl)thiomorpholine-3-carboxylic acid
PubChem CID78979560
Molecular FormulaC12H12ClNO3S
Molecular Weight285.75 g/mol
Exact Mass285.02
IUPAC Name4-(2-chlorobenzoyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)c1ccccc1Cl
InChIInChI=1S/C12H12ClNO3S/c13-9-4-2-1-3-8(9)11(15)14-5-6-18-7-10(14)12(16)17/h1-4,10H,5-7H2,(H,16,17)
InChIKeyDBRSHPUMVSSTEG-UHFFFAOYSA-N
XLogP1.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-bromobenzoyl)thiomorpholine-3-carboxylic acid
CID 78979585
4-[2-(difluoromethylsulfanyl)benzoyl]thiomorpholine-3-carboxylic acid
CID 82903831
4-(2-bromopyridine-3-carbonyl)thiomorpholine-3-carboxylic acid
CID 114037179
4-(4-chloro-2-hydroxybenzoyl)thiomorpholine-3-carboxylic acid
CID 82901277
4-(3,5-dichloro-2-iodobenzoyl)thiomorpholine-3-carboxylic acid
CID 78979467
4-[(2,6-dichlorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906756
4-[3-(2-chlorophenyl)propanoyl]thiomorpholine-3-carboxylic acid
CID 78980263
4-(2,4-dihydroxybenzoyl)thiomorpholine-3-carboxylic acid
CID 82901491
4-(2-hydroxy-5-methylbenzoyl)thiomorpholine-3-carboxylic acid
CID 78980529
(2-chlorophenyl)-(1,3-thiazolidin-3-yl)methanone
CID 122331936
4-(3-fluoropyridine-4-carbonyl)thiomorpholine-3-carboxylic acid
CID 82901483
4-(5-amino-2-bromobenzoyl)thiomorpholine-3-carboxylic acid
CID 82904926

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorobenzoyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(2-chlorobenzoyl)thiomorpholine-3-carboxylic acid (CID 78979560) is 4-(2-chlorobenzoyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(2-chlorobenzoyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(2-chlorobenzoyl)thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1C(=O)c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorobenzoyl)thiomorpholine-3-carboxylic acid?
The InChIKey is DBRSHPUMVSSTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3S/c13-9-4-2-1-3-8(9)11(15)14-5-6-18-7-10(14)12(16)17/h1-4,10H,5-7H2,(H,16,17).
What are the key properties of 4-(2-chlorobenzoyl)thiomorpholine-3-carboxylic acid?
4-(2-chlorobenzoyl)thiomorpholine-3-carboxylic acid has a molecular weight of 285.75 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorobenzoyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 78979560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).