methyl 3-anilino-2-methylthiane-3-carboxylate

C14H19NO2S — CID 79951242

IUPACmethyl 3-anilino-2-methylthiane-3-carboxylate
SMILESCOC(=O)C1(Nc2ccccc2)CCCSC1C
InChIInChI=1S/C14H19NO2S/c1-11-14(13(16)17-2,9-6-10-18-11)15-12-7-4-3-5-8-12/h3-5,7-8,11,15H,6,9-10H2,1-2H3
InChIKeyKWFLDCIESVUDMU-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.93
Rot. Bonds3

About methyl 3-anilino-2-methylthiane-3-carboxylate

methyl 3-anilino-2-methylthiane-3-carboxylate (PubChem CID 79951242) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is methyl 3-anilino-2-methylthiane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-anilino-2-methylthiane-3-carboxylate
PubChem CID79951242
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Namemethyl 3-anilino-2-methylthiane-3-carboxylate
SMILESCOC(=O)C1(Nc2ccccc2)CCCSC1C
InChIInChI=1S/C14H19NO2S/c1-11-14(13(16)17-2,9-6-10-18-11)15-12-7-4-3-5-8-12/h3-5,7-8,11,15H,6,9-10H2,1-2H3
InChIKeyKWFLDCIESVUDMU-UHFFFAOYSA-N
XLogP2.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-anilino-2-methylthiane-3-carboxylate 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

methyl 3-(2-chloroanilino)-2-methylthiane-3-carboxylate
CID 79951848
methyl 2-methyl-3-(propan-2-ylamino)thiane-3-carboxylate
CID 79951445
methyl 2-methyl-3-(propylamino)thiane-3-carboxylate
CID 79951747
methyl 2-methyl-1-(3-methylanilino)cyclohexane-1-carboxylate
CID 54890332
methyl 4-anilino-2,3-dihydrothiochromene-4-carboxylate
CID 60991788
methyl 1-(3-fluoroanilino)-2,3-dimethylcyclohexane-1-carboxylate
CID 64755367
methyl 1-(4-fluoroanilino)-2-methoxycyclohexane-1-carboxylate
CID 106873006
methyl 1-(cyclopropylmethylamino)-2-phenylcyclohexane-1-carboxylate
CID 105401936
methyl 1-(2-fluoroanilino)-2-methylcyclohexane-1-carboxylate
CID 54890793
methyl 2,5-dimethyl-1-(4-methylanilino)cyclohexane-1-carboxylate
CID 64756171
2-methyl-3-(2-methylpropylamino)thiane-3-carboxylic acid
CID 79951343
2-methyl-3-(propan-2-ylamino)thiane-3-carboxamide
CID 79951940

Frequently Asked Questions

What is the IUPAC name of methyl 3-anilino-2-methylthiane-3-carboxylate?
The IUPAC name of methyl 3-anilino-2-methylthiane-3-carboxylate (CID 79951242) is methyl 3-anilino-2-methylthiane-3-carboxylate.
What is the SMILES notation for methyl 3-anilino-2-methylthiane-3-carboxylate?
The canonical SMILES for methyl 3-anilino-2-methylthiane-3-carboxylate is COC(=O)C1(Nc2ccccc2)CCCSC1C.
What is the InChIKey of methyl 3-anilino-2-methylthiane-3-carboxylate?
The InChIKey is KWFLDCIESVUDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-11-14(13(16)17-2,9-6-10-18-11)15-12-7-4-3-5-8-12/h3-5,7-8,11,15H,6,9-10H2,1-2H3.
What are the key properties of methyl 3-anilino-2-methylthiane-3-carboxylate?
methyl 3-anilino-2-methylthiane-3-carboxylate has a molecular weight of 265.38 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-anilino-2-methylthiane-3-carboxylate is sourced from PubChem (CID 79951242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).