3-amino-2,2-dimethylthiolane-3-carboxylic acid

C7H13NO2S — CID 544077

IUPAC3-amino-2,2-dimethylthiolane-3-carboxylic acid
SMILESCC1(C)SCCC1(N)C(=O)O
InChIInChI=1S/C7H13NO2S/c1-6(2)7(8,5(9)10)3-4-11-6/h3-4,8H2,1-2H3,(H,9,10)
InChIKeyAWAQPYCGIRQIEV-UHFFFAOYSA-N
MW175.25 g/mol
LogP0.68
Rot. Bonds1

About 3-amino-2,2-dimethylthiolane-3-carboxylic acid

3-amino-2,2-dimethylthiolane-3-carboxylic acid (PubChem CID 544077) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 3-amino-2,2-dimethylthiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-2,2-dimethylthiolane-3-carboxylic acid
PubChem CID544077
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name3-amino-2,2-dimethylthiolane-3-carboxylic acid
SMILESCC1(C)SCCC1(N)C(=O)O
InChIInChI=1S/C7H13NO2S/c1-6(2)7(8,5(9)10)3-4-11-6/h3-4,8H2,1-2H3,(H,9,10)
InChIKeyAWAQPYCGIRQIEV-UHFFFAOYSA-N
XLogP0.68
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 155294647

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,2-dimethylthiolane-3-carboxylic acid?
The IUPAC name of 3-amino-2,2-dimethylthiolane-3-carboxylic acid (CID 544077) is 3-amino-2,2-dimethylthiolane-3-carboxylic acid.
What is the SMILES notation for 3-amino-2,2-dimethylthiolane-3-carboxylic acid?
The canonical SMILES for 3-amino-2,2-dimethylthiolane-3-carboxylic acid is CC1(C)SCCC1(N)C(=O)O.
What is the InChIKey of 3-amino-2,2-dimethylthiolane-3-carboxylic acid?
The InChIKey is AWAQPYCGIRQIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-6(2)7(8,5(9)10)3-4-11-6/h3-4,8H2,1-2H3,(H,9,10).
What are the key properties of 3-amino-2,2-dimethylthiolane-3-carboxylic acid?
3-amino-2,2-dimethylthiolane-3-carboxylic acid has a molecular weight of 175.25 g/mol, XLogP of 0.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,2-dimethylthiolane-3-carboxylic acid is sourced from PubChem (CID 544077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).