5,5-dimethyl-3-(propylamino)thiane-3-carboxylic acid

C11H21NO2S — CID 79946338

IUPAC5,5-dimethyl-3-(propylamino)thiane-3-carboxylic acid
SMILESCCCNC1(C(=O)O)CSCC(C)(C)C1
InChIInChI=1S/C11H21NO2S/c1-4-5-12-11(9(13)14)6-10(2,3)7-15-8-11/h12H,4-8H2,1-3H3,(H,13,14)
InChIKeyQFRWYDWRDADWJV-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.97
Rot. Bonds4

About 5,5-dimethyl-3-(propylamino)thiane-3-carboxylic acid

5,5-dimethyl-3-(propylamino)thiane-3-carboxylic acid (PubChem CID 79946338) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 5,5-dimethyl-3-(propylamino)thiane-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-3-(propylamino)thiane-3-carboxylic acid
PubChem CID79946338
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name5,5-dimethyl-3-(propylamino)thiane-3-carboxylic acid
SMILESCCCNC1(C(=O)O)CSCC(C)(C)C1
InChIInChI=1S/C11H21NO2S/c1-4-5-12-11(9(13)14)6-10(2,3)7-15-8-11/h12H,4-8H2,1-3H3,(H,13,14)
InChIKeyQFRWYDWRDADWJV-UHFFFAOYSA-N
XLogP1.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5,5-dimethyl-3-(propylamino)thiane-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-(propylamino)thiane-3-carboxylic acid
CID 62872702
5,5-dimethyl-3-(propan-2-ylamino)thiane-3-carboxylic acid
CID 79946339
1-(propylamino)cycloheptane-1-carboxylic acid
CID 43754029
3,5-dimethyl-1-(propylamino)cyclohexane-1-carboxylic acid
CID 64752076
3-(4-bromoanilino)-5,5-dimethylthiane-3-carboxylic acid
CID 79946793
3-(butylamino)thiane-3-carboxylic acid
CID 114995990
methyl 5,5-dimethyl-3-(prop-2-ynylamino)thiane-3-carboxylate
CID 79946522
1-propan-2-yl-4-(propylamino)piperidine-4-carboxylic acid
CID 43754005
methyl 3-(propylamino)thiane-3-carboxylate
CID 62873112
1-(2-azidoethylamino)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 66190207
1-(2-azidoethylamino)-3,3-dimethylcyclohexane-1-carboxylic acid
CID 66190198
3-(4,4-dimethylazepan-1-yl)-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79645417

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(propylamino)thiane-3-carboxylic acid?
The IUPAC name of 5,5-dimethyl-3-(propylamino)thiane-3-carboxylic acid (CID 79946338) is 5,5-dimethyl-3-(propylamino)thiane-3-carboxylic acid.
What is the SMILES notation for 5,5-dimethyl-3-(propylamino)thiane-3-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-3-(propylamino)thiane-3-carboxylic acid is CCCNC1(C(=O)O)CSCC(C)(C)C1.
What is the InChIKey of 5,5-dimethyl-3-(propylamino)thiane-3-carboxylic acid?
The InChIKey is QFRWYDWRDADWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-4-5-12-11(9(13)14)6-10(2,3)7-15-8-11/h12H,4-8H2,1-3H3,(H,13,14).
What are the key properties of 5,5-dimethyl-3-(propylamino)thiane-3-carboxylic acid?
5,5-dimethyl-3-(propylamino)thiane-3-carboxylic acid has a molecular weight of 231.36 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(propylamino)thiane-3-carboxylic acid is sourced from PubChem (CID 79946338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).