3-(4-methylanilino)thiolane-3-carboxylic acid

C12H15NO2S — CID 60992287

IUPAC3-(4-methylanilino)thiolane-3-carboxylic acid
SMILESCc1ccc(NC2(C(=O)O)CCSC2)cc1
InChIInChI=1S/C12H15NO2S/c1-9-2-4-10(5-3-9)13-12(11(14)15)6-7-16-8-12/h2-5,13H,6-8H2,1H3,(H,14,15)
InChIKeyZXTHKFZQAHEEPU-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.37
Rot. Bonds3

About 3-(4-methylanilino)thiolane-3-carboxylic acid

3-(4-methylanilino)thiolane-3-carboxylic acid (PubChem CID 60992287) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 3-(4-methylanilino)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(4-methylanilino)thiolane-3-carboxylic acid
PubChem CID60992287
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name3-(4-methylanilino)thiolane-3-carboxylic acid
SMILESCc1ccc(NC2(C(=O)O)CCSC2)cc1
InChIInChI=1S/C12H15NO2S/c1-9-2-4-10(5-3-9)13-12(11(14)15)6-7-16-8-12/h2-5,13H,6-8H2,1H3,(H,14,15)
InChIKeyZXTHKFZQAHEEPU-UHFFFAOYSA-N
XLogP2.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methylanilino)thiane-4-carboxamide
CID 61318390
4-(3-methylanilino)thiane-4-carboxylic acid
CID 55137542
4-ethyl-1-(4-methylanilino)cyclohexane-1-carboxylic acid
CID 60992420
3-(4-methylanilino)thiane-3-carboxamide
CID 62872924
4-(4-methylanilino)oxepane-4-carboxylic acid
CID 65079627
ethyl 3-(4-bromoanilino)thiolane-3-carboxylate
CID 54890590
3-(4-methylanilino)-1,1-dioxothiolane-3-carboxylic acid
CID 63166074
3-[(2-fluoro-5-methylbenzoyl)amino]thiolane-3-carboxylic acid
CID 62514960
3-cyclopropyl-1-(4-methylanilino)cyclohexane-1-carboxylic acid
CID 64624031
1-(4-fluoroanilino)cyclopropane-1-carboxylic acid
CID 103439482
(3S)-3-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]thiolane-3-carboxylic acid
CID 125148894
(3R)-3-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]thiolane-3-carboxylic acid
CID 125148893

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylanilino)thiolane-3-carboxylic acid?
The IUPAC name of 3-(4-methylanilino)thiolane-3-carboxylic acid (CID 60992287) is 3-(4-methylanilino)thiolane-3-carboxylic acid.
What is the SMILES notation for 3-(4-methylanilino)thiolane-3-carboxylic acid?
The canonical SMILES for 3-(4-methylanilino)thiolane-3-carboxylic acid is Cc1ccc(NC2(C(=O)O)CCSC2)cc1.
What is the InChIKey of 3-(4-methylanilino)thiolane-3-carboxylic acid?
The InChIKey is ZXTHKFZQAHEEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-9-2-4-10(5-3-9)13-12(11(14)15)6-7-16-8-12/h2-5,13H,6-8H2,1H3,(H,14,15).
What are the key properties of 3-(4-methylanilino)thiolane-3-carboxylic acid?
3-(4-methylanilino)thiolane-3-carboxylic acid has a molecular weight of 237.32 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylanilino)thiolane-3-carboxylic acid is sourced from PubChem (CID 60992287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).