3-hydroxy-4-[(2-methylthiolane-2-carbonyl)amino]benzoic acid

C13H15NO4S — CID 81451697

IUPAC3-hydroxy-4-[(2-methylthiolane-2-carbonyl)amino]benzoic acid
SMILESCC1(C(=O)Nc2ccc(C(=O)O)cc2O)CCCS1
InChIInChI=1S/C13H15NO4S/c1-13(5-2-6-19-13)12(18)14-9-4-3-8(11(16)17)7-10(9)15/h3-4,7,15H,2,5-6H2,1H3,(H,14,18)(H,16,17)
InChIKeyNQGACLMVJUWDDO-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.31
Rot. Bonds3

About 3-hydroxy-4-[(2-methylthiolane-2-carbonyl)amino]benzoic acid

3-hydroxy-4-[(2-methylthiolane-2-carbonyl)amino]benzoic acid (PubChem CID 81451697) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-hydroxy-4-[(2-methylthiolane-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(2-methylthiolane-2-carbonyl)amino]benzoic acid
PubChem CID81451697
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name3-hydroxy-4-[(2-methylthiolane-2-carbonyl)amino]benzoic acid
SMILESCC1(C(=O)Nc2ccc(C(=O)O)cc2O)CCCS1
InChIInChI=1S/C13H15NO4S/c1-13(5-2-6-19-13)12(18)14-9-4-3-8(11(16)17)7-10(9)15/h3-4,7,15H,2,5-6H2,1H3,(H,14,18)(H,16,17)
InChIKeyNQGACLMVJUWDDO-UHFFFAOYSA-N
XLogP2.31
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-3-[(2-methylthiolane-2-carbonyl)amino]benzoic acid
CID 81452306
N-(2-amino-4-hydroxyphenyl)-2-methylthiolane-2-carboxamide
CID 107697546
4-amino-2-[(2-methylthiolane-2-carbonyl)amino]benzoic acid
CID 81455297
N-(4-amino-2-bromophenyl)-2-methylthiolane-2-carboxamide
CID 81456576
3-hydroxy-4-[(1-methylcyclopropyl)carbamoylamino]benzoic acid
CID 113485748
5-[(2-methylthiolane-2-carbonyl)amino]thiophene-2-carboxylic acid
CID 81450786
2-methyl-4-[(2-methylthiolane-2-carbonyl)amino]-1H-pyrrole-3-carboxylic acid
CID 82880603
2-fluoro-5-[(2-methylthiolane-2-carbonyl)amino]benzoic acid
CID 81451508
4-(2,2-dimethylpropanoylamino)-3-hydroxybenzoic acid
CID 55024977
N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylthiolane-2-carboxamide
CID 81452416
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylthiolane-2-carboxamide
CID 81450919
N-(4-amino-3-bromophenyl)-2-methylthiolane-2-carboxamide
CID 82861854

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(2-methylthiolane-2-carbonyl)amino]benzoic acid?
The IUPAC name of 3-hydroxy-4-[(2-methylthiolane-2-carbonyl)amino]benzoic acid (CID 81451697) is 3-hydroxy-4-[(2-methylthiolane-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-hydroxy-4-[(2-methylthiolane-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-hydroxy-4-[(2-methylthiolane-2-carbonyl)amino]benzoic acid is CC1(C(=O)Nc2ccc(C(=O)O)cc2O)CCCS1.
What is the InChIKey of 3-hydroxy-4-[(2-methylthiolane-2-carbonyl)amino]benzoic acid?
The InChIKey is NQGACLMVJUWDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-13(5-2-6-19-13)12(18)14-9-4-3-8(11(16)17)7-10(9)15/h3-4,7,15H,2,5-6H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 3-hydroxy-4-[(2-methylthiolane-2-carbonyl)amino]benzoic acid?
3-hydroxy-4-[(2-methylthiolane-2-carbonyl)amino]benzoic acid has a molecular weight of 281.33 g/mol, XLogP of 2.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(2-methylthiolane-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 81451697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).