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

C13H17NO2S — CID 55137542

IUPAC4-(3-methylanilino)thiane-4-carboxylic acid
SMILESCc1cccc(NC2(C(=O)O)CCSCC2)c1
InChIInChI=1S/C13H17NO2S/c1-10-3-2-4-11(9-10)14-13(12(15)16)5-7-17-8-6-13/h2-4,9,14H,5-8H2,1H3,(H,15,16)
InChIKeyOPEGTZHFRKQHDW-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.76
Rot. Bonds3

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

4-(3-methylanilino)thiane-4-carboxylic acid (PubChem CID 55137542) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 4-(3-methylanilino)thiane-4-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylanilino)thiane-4-carboxylic acid
PubChem CID55137542
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name4-(3-methylanilino)thiane-4-carboxylic acid
SMILESCc1cccc(NC2(C(=O)O)CCSCC2)c1
InChIInChI=1S/C13H17NO2S/c1-10-3-2-4-11(9-10)14-13(12(15)16)5-7-17-8-6-13/h2-4,9,14H,5-8H2,1H3,(H,15,16)
InChIKeyOPEGTZHFRKQHDW-UHFFFAOYSA-N
XLogP2.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methylanilino)cyclobutane-1-carboxylic acid
CID 62389633
3-(4-methylanilino)thiolane-3-carboxylic acid
CID 60992287
1-benzyl-4-(3-methylanilino)piperidine-4-carboxylic acid
CID 21193445
3-methyl-1-(3-methylanilino)cyclohexane-1-carboxylic acid
CID 60993631
4-(3-methylanilino)-1-propylazepane-4-carboxylic acid
CID 65075650
1-cyclopropyl-3-(3-methylanilino)pyrrolidine-3-carboxylic acid
CID 62975481
1-(3-methylanilino)cyclohexane-1-carboxamide
CID 54892073
1-(3-methylanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 64758435
1-[(4-methoxythian-4-yl)methyl]-3-(3-methylphenyl)urea
CID 91816850
4-(3-fluoroanilino)thiane-4-carboxamide
CID 61319216
3-[3-(3-methylphenyl)propanoylamino]thiolane-3-carboxylic acid
CID 62367417
methyl 5,5-dimethyl-3-(3-methylanilino)thiane-3-carboxylate
CID 79947429

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylanilino)thiane-4-carboxylic acid?
The IUPAC name of 4-(3-methylanilino)thiane-4-carboxylic acid (CID 55137542) is 4-(3-methylanilino)thiane-4-carboxylic acid.
What is the SMILES notation for 4-(3-methylanilino)thiane-4-carboxylic acid?
The canonical SMILES for 4-(3-methylanilino)thiane-4-carboxylic acid is Cc1cccc(NC2(C(=O)O)CCSCC2)c1.
What is the InChIKey of 4-(3-methylanilino)thiane-4-carboxylic acid?
The InChIKey is OPEGTZHFRKQHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-10-3-2-4-11(9-10)14-13(12(15)16)5-7-17-8-6-13/h2-4,9,14H,5-8H2,1H3,(H,15,16).
What are the key properties of 4-(3-methylanilino)thiane-4-carboxylic acid?
4-(3-methylanilino)thiane-4-carboxylic acid has a molecular weight of 251.35 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylanilino)thiane-4-carboxylic acid is sourced from PubChem (CID 55137542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).