methyl 5,5-dimethyl-3-(3-methylanilino)thiane-3-carboxylate

C16H23NO2S — CID 79947429

IUPACmethyl 5,5-dimethyl-3-(3-methylanilino)thiane-3-carboxylate
SMILESCOC(=O)C1(Nc2cccc(C)c2)CSCC(C)(C)C1
InChIInChI=1S/C16H23NO2S/c1-12-6-5-7-13(8-12)17-16(14(18)19-4)9-15(2,3)10-20-11-16/h5-8,17H,9-11H2,1-4H3
InChIKeyRMEBARGUHWLLBL-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.48
Rot. Bonds3

About methyl 5,5-dimethyl-3-(3-methylanilino)thiane-3-carboxylate

methyl 5,5-dimethyl-3-(3-methylanilino)thiane-3-carboxylate (PubChem CID 79947429) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is methyl 5,5-dimethyl-3-(3-methylanilino)thiane-3-carboxylate.

Molecular Properties

Compound Namemethyl 5,5-dimethyl-3-(3-methylanilino)thiane-3-carboxylate
PubChem CID79947429
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Namemethyl 5,5-dimethyl-3-(3-methylanilino)thiane-3-carboxylate
SMILESCOC(=O)C1(Nc2cccc(C)c2)CSCC(C)(C)C1
InChIInChI=1S/C16H23NO2S/c1-12-6-5-7-13(8-12)17-16(14(18)19-4)9-15(2,3)10-20-11-16/h5-8,17H,9-11H2,1-4H3
InChIKeyRMEBARGUHWLLBL-UHFFFAOYSA-N
XLogP3.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-methyl-3-(3-methylanilino)pyrrolidine-3-carboxylate
CID 62975666
3-(3-fluoroanilino)-5,5-dimethylthiane-3-carboxamide
CID 79958123
methyl 8-methyl-3-(3-methylanilino)-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 60994641
methyl 4-ethyl-1-(3-methylanilino)cyclohexane-1-carboxylate
CID 60994222
4-(3-methylanilino)thiane-4-carboxylic acid
CID 55137542
methyl 3-cyclopropyl-1-(3-methylanilino)cyclohexane-1-carboxylate
CID 64625236
methyl 3-(3-fluoroanilino)thiolane-3-carboxylate
CID 54890269
methyl 1-(3-methylanilino)-3-propan-2-ylcyclohexane-1-carboxylate
CID 107449378
1-(3-methylanilino)cyclobutane-1-carboxylic acid
CID 62389633
methyl 1-(3-fluoroanilino)cyclopentane-1-carboxylate
CID 54890364
3-(4-bromoanilino)-5,5-dimethylthiane-3-carboxylic acid
CID 79946793
methyl 1-(3-fluoroanilino)cyclobutane-1-carboxylate
CID 62389643

Frequently Asked Questions

What is the IUPAC name of methyl 5,5-dimethyl-3-(3-methylanilino)thiane-3-carboxylate?
The IUPAC name of methyl 5,5-dimethyl-3-(3-methylanilino)thiane-3-carboxylate (CID 79947429) is methyl 5,5-dimethyl-3-(3-methylanilino)thiane-3-carboxylate.
What is the SMILES notation for methyl 5,5-dimethyl-3-(3-methylanilino)thiane-3-carboxylate?
The canonical SMILES for methyl 5,5-dimethyl-3-(3-methylanilino)thiane-3-carboxylate is COC(=O)C1(Nc2cccc(C)c2)CSCC(C)(C)C1.
What is the InChIKey of methyl 5,5-dimethyl-3-(3-methylanilino)thiane-3-carboxylate?
The InChIKey is RMEBARGUHWLLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-12-6-5-7-13(8-12)17-16(14(18)19-4)9-15(2,3)10-20-11-16/h5-8,17H,9-11H2,1-4H3.
What are the key properties of methyl 5,5-dimethyl-3-(3-methylanilino)thiane-3-carboxylate?
methyl 5,5-dimethyl-3-(3-methylanilino)thiane-3-carboxylate has a molecular weight of 293.43 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-dimethyl-3-(3-methylanilino)thiane-3-carboxylate is sourced from PubChem (CID 79947429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).