3-amino-4,4-dimethylthiane-3-carboxylic acid

C8H15NO2S — CID 79948067

IUPAC3-amino-4,4-dimethylthiane-3-carboxylic acid
SMILESCC1(C)CCSCC1(N)C(=O)O
InChIInChI=1S/C8H15NO2S/c1-7(2)3-4-12-5-8(7,9)6(10)11/h3-5,9H2,1-2H3,(H,10,11)
InChIKeyOGXBZUSEXAWNDV-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.93
Rot. Bonds1

About 3-amino-4,4-dimethylthiane-3-carboxylic acid

3-amino-4,4-dimethylthiane-3-carboxylic acid (PubChem CID 79948067) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 3-amino-4,4-dimethylthiane-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-4,4-dimethylthiane-3-carboxylic acid
PubChem CID79948067
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name3-amino-4,4-dimethylthiane-3-carboxylic acid
SMILESCC1(C)CCSCC1(N)C(=O)O
InChIInChI=1S/C8H15NO2S/c1-7(2)3-4-12-5-8(7,9)6(10)11/h3-5,9H2,1-2H3,(H,10,11)
InChIKeyOGXBZUSEXAWNDV-UHFFFAOYSA-N
XLogP0.93
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4,4-dimethylthiane-3-carboxylic acid?
The IUPAC name of 3-amino-4,4-dimethylthiane-3-carboxylic acid (CID 79948067) is 3-amino-4,4-dimethylthiane-3-carboxylic acid.
What is the SMILES notation for 3-amino-4,4-dimethylthiane-3-carboxylic acid?
The canonical SMILES for 3-amino-4,4-dimethylthiane-3-carboxylic acid is CC1(C)CCSCC1(N)C(=O)O.
What is the InChIKey of 3-amino-4,4-dimethylthiane-3-carboxylic acid?
The InChIKey is OGXBZUSEXAWNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-7(2)3-4-12-5-8(7,9)6(10)11/h3-5,9H2,1-2H3,(H,10,11).
What are the key properties of 3-amino-4,4-dimethylthiane-3-carboxylic acid?
3-amino-4,4-dimethylthiane-3-carboxylic acid has a molecular weight of 189.28 g/mol, XLogP of 0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,4-dimethylthiane-3-carboxylic acid is sourced from PubChem (CID 79948067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).