4-(2,4-dihydroxybenzoyl)thiomorpholine-3-carboxylic acid

C12H13NO5S — CID 82901491

IUPAC4-(2,4-dihydroxybenzoyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)c1ccc(O)cc1O
InChIInChI=1S/C12H13NO5S/c14-7-1-2-8(10(15)5-7)11(16)13-3-4-19-6-9(13)12(17)18/h1-2,5,9,14-15H,3-4,6H2,(H,17,18)
InChIKeyIKQNHSSGANCGQV-UHFFFAOYSA-N
MW283.30 g/mol
LogP0.74
Rot. Bonds2

About 4-(2,4-dihydroxybenzoyl)thiomorpholine-3-carboxylic acid

4-(2,4-dihydroxybenzoyl)thiomorpholine-3-carboxylic acid (PubChem CID 82901491) has the molecular formula C12H13NO5S and a molecular weight of 283.30 g/mol. Its IUPAC name is 4-(2,4-dihydroxybenzoyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,4-dihydroxybenzoyl)thiomorpholine-3-carboxylic acid
PubChem CID82901491
Molecular FormulaC12H13NO5S
Molecular Weight283.30 g/mol
Exact Mass283.05
IUPAC Name4-(2,4-dihydroxybenzoyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)c1ccc(O)cc1O
InChIInChI=1S/C12H13NO5S/c14-7-1-2-8(10(15)5-7)11(16)13-3-4-19-6-9(13)12(17)18/h1-2,5,9,14-15H,3-4,6H2,(H,17,18)
InChIKeyIKQNHSSGANCGQV-UHFFFAOYSA-N
XLogP0.74
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-chloro-2-hydroxybenzoyl)thiomorpholine-3-carboxylic acid
CID 82901277
4-(2-hydroxy-5-methylbenzoyl)thiomorpholine-3-carboxylic acid
CID 78980529
(2,4-dihydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 107723282
4-(2-chlorobenzoyl)thiomorpholine-3-carboxylic acid
CID 78979560
(4R)-3-(2,5-dihydroxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 107721616
4-(2-bromobenzoyl)thiomorpholine-3-carboxylic acid
CID 78979585
4-(5-amino-2-bromobenzoyl)thiomorpholine-3-carboxylic acid
CID 82904926
4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carboxylic acid
CID 82901340
(4R)-3-(2-chloro-5-hydroxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 106500237
4-(2-bromopyridine-3-carbonyl)thiomorpholine-3-carboxylic acid
CID 114037179
4-(3,5-dichloro-2-iodobenzoyl)thiomorpholine-3-carboxylic acid
CID 78979467
4-(1,5-dimethylpyrazole-4-carbonyl)thiomorpholine-3-carboxylic acid
CID 78980377

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dihydroxybenzoyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(2,4-dihydroxybenzoyl)thiomorpholine-3-carboxylic acid (CID 82901491) is 4-(2,4-dihydroxybenzoyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(2,4-dihydroxybenzoyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(2,4-dihydroxybenzoyl)thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1C(=O)c1ccc(O)cc1O.
What is the InChIKey of 4-(2,4-dihydroxybenzoyl)thiomorpholine-3-carboxylic acid?
The InChIKey is IKQNHSSGANCGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5S/c14-7-1-2-8(10(15)5-7)11(16)13-3-4-19-6-9(13)12(17)18/h1-2,5,9,14-15H,3-4,6H2,(H,17,18).
What are the key properties of 4-(2,4-dihydroxybenzoyl)thiomorpholine-3-carboxylic acid?
4-(2,4-dihydroxybenzoyl)thiomorpholine-3-carboxylic acid has a molecular weight of 283.30 g/mol, XLogP of 0.74, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dihydroxybenzoyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82901491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).