3-(4-methylanilino)-1,1-dioxothiolane-3-carboxylic acid

C12H15NO4S — CID 63166074

IUPAC3-(4-methylanilino)-1,1-dioxothiolane-3-carboxylic acid
SMILESCc1ccc(NC2(C(=O)O)CCS(=O)(=O)C2)cc1
InChIInChI=1S/C12H15NO4S/c1-9-2-4-10(5-3-9)13-12(11(14)15)6-7-18(16,17)8-12/h2-5,13H,6-8H2,1H3,(H,14,15)
InChIKeyDFQJBAKGMWKNDX-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.05
Rot. Bonds3

About 3-(4-methylanilino)-1,1-dioxothiolane-3-carboxylic acid

3-(4-methylanilino)-1,1-dioxothiolane-3-carboxylic acid (PubChem CID 63166074) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-(4-methylanilino)-1,1-dioxothiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(4-methylanilino)-1,1-dioxothiolane-3-carboxylic acid
PubChem CID63166074
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name3-(4-methylanilino)-1,1-dioxothiolane-3-carboxylic acid
SMILESCc1ccc(NC2(C(=O)O)CCS(=O)(=O)C2)cc1
InChIInChI=1S/C12H15NO4S/c1-9-2-4-10(5-3-9)13-12(11(14)15)6-7-18(16,17)8-12/h2-5,13H,6-8H2,1H3,(H,14,15)
InChIKeyDFQJBAKGMWKNDX-UHFFFAOYSA-N
XLogP1.05
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(4-methylanilino)-1,1-dioxothiolane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-methylanilino)thiolane-3-carboxylic acid
CID 60992287
4-ethyl-1-(4-methylanilino)cyclohexane-1-carboxylic acid
CID 60992420
ethyl 3-(4-methoxyanilino)-1,1-dioxothiolane-3-carboxylate
CID 63166073
1-(4-ethylanilino)cyclohexane-1-carboxylic acid
CID 71564845
4-(4-methylanilino)oxepane-4-carboxylic acid
CID 65079627
3-(benzylamino)-1,1-dioxothiolane-3-carboxylic acid
CID 63165985
ethyl 1-(4-methylanilino)cyclopentane-1-carboxylate
CID 54889893
3-(3-methoxyanilino)-1,1-dioxothiane-3-carboxylic acid
CID 63910469
3-cyclopropyl-1-(4-methylanilino)cyclohexane-1-carboxylic acid
CID 64624031
1-(4-methylanilino)cyclobutane-1-carboxamide
CID 61006087
2-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 34274909
3-formamido-1,1-dioxothiolane-3-carboxylic acid
CID 63689317

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylanilino)-1,1-dioxothiolane-3-carboxylic acid?
The IUPAC name of 3-(4-methylanilino)-1,1-dioxothiolane-3-carboxylic acid (CID 63166074) is 3-(4-methylanilino)-1,1-dioxothiolane-3-carboxylic acid.
What is the SMILES notation for 3-(4-methylanilino)-1,1-dioxothiolane-3-carboxylic acid?
The canonical SMILES for 3-(4-methylanilino)-1,1-dioxothiolane-3-carboxylic acid is Cc1ccc(NC2(C(=O)O)CCS(=O)(=O)C2)cc1.
What is the InChIKey of 3-(4-methylanilino)-1,1-dioxothiolane-3-carboxylic acid?
The InChIKey is DFQJBAKGMWKNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-9-2-4-10(5-3-9)13-12(11(14)15)6-7-18(16,17)8-12/h2-5,13H,6-8H2,1H3,(H,14,15).
What are the key properties of 3-(4-methylanilino)-1,1-dioxothiolane-3-carboxylic acid?
3-(4-methylanilino)-1,1-dioxothiolane-3-carboxylic acid has a molecular weight of 269.32 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylanilino)-1,1-dioxothiolane-3-carboxylic acid is sourced from PubChem (CID 63166074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).