5,5-dimethyl-3-(propan-2-ylamino)thiane-3-carboxylic acid

C11H21NO2S — CID 79946339

IUPAC5,5-dimethyl-3-(propan-2-ylamino)thiane-3-carboxylic acid
SMILESCC(C)NC1(C(=O)O)CSCC(C)(C)C1
InChIInChI=1S/C11H21NO2S/c1-8(2)12-11(9(13)14)5-10(3,4)6-15-7-11/h8,12H,5-7H2,1-4H3,(H,13,14)
InChIKeyBGHPZQIUKPAPEV-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.97
Rot. Bonds3

About 5,5-dimethyl-3-(propan-2-ylamino)thiane-3-carboxylic acid

5,5-dimethyl-3-(propan-2-ylamino)thiane-3-carboxylic acid (PubChem CID 79946339) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 5,5-dimethyl-3-(propan-2-ylamino)thiane-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-3-(propan-2-ylamino)thiane-3-carboxylic acid
PubChem CID79946339
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name5,5-dimethyl-3-(propan-2-ylamino)thiane-3-carboxylic acid
SMILESCC(C)NC1(C(=O)O)CSCC(C)(C)C1
InChIInChI=1S/C11H21NO2S/c1-8(2)12-11(9(13)14)5-10(3,4)6-15-7-11/h8,12H,5-7H2,1-4H3,(H,13,14)
InChIKeyBGHPZQIUKPAPEV-UHFFFAOYSA-N
XLogP1.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(propan-2-ylamino)thiane-3-carboxylic acid?
The IUPAC name of 5,5-dimethyl-3-(propan-2-ylamino)thiane-3-carboxylic acid (CID 79946339) is 5,5-dimethyl-3-(propan-2-ylamino)thiane-3-carboxylic acid.
What is the SMILES notation for 5,5-dimethyl-3-(propan-2-ylamino)thiane-3-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-3-(propan-2-ylamino)thiane-3-carboxylic acid is CC(C)NC1(C(=O)O)CSCC(C)(C)C1.
What is the InChIKey of 5,5-dimethyl-3-(propan-2-ylamino)thiane-3-carboxylic acid?
The InChIKey is BGHPZQIUKPAPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-8(2)12-11(9(13)14)5-10(3,4)6-15-7-11/h8,12H,5-7H2,1-4H3,(H,13,14).
What are the key properties of 5,5-dimethyl-3-(propan-2-ylamino)thiane-3-carboxylic acid?
5,5-dimethyl-3-(propan-2-ylamino)thiane-3-carboxylic acid has a molecular weight of 231.36 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(propan-2-ylamino)thiane-3-carboxylic acid is sourced from PubChem (CID 79946339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).