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

C7H13NO2S — CID 82411052

IUPAC4-amino-2,2-dimethylthiolane-3-carboxylic acid
SMILESCC1(C)SCC(N)C1C(=O)O
InChIInChI=1S/C7H13NO2S/c1-7(2)5(6(9)10)4(8)3-11-7/h4-5H,3,8H2,1-2H3,(H,9,10)
InChIKeyKWXHWLPBXMSPTI-UHFFFAOYSA-N
MW175.25 g/mol
LogP0.54
Rot. Bonds1

About 4-amino-2,2-dimethylthiolane-3-carboxylic acid

4-amino-2,2-dimethylthiolane-3-carboxylic acid (PubChem CID 82411052) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 4-amino-2,2-dimethylthiolane-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-2,2-dimethylthiolane-3-carboxylic acid
PubChem CID82411052
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name4-amino-2,2-dimethylthiolane-3-carboxylic acid
SMILESCC1(C)SCC(N)C1C(=O)O
InChIInChI=1S/C7H13NO2S/c1-7(2)5(6(9)10)4(8)3-11-7/h4-5H,3,8H2,1-2H3,(H,9,10)
InChIKeyKWXHWLPBXMSPTI-UHFFFAOYSA-N
XLogP0.54
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 ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2,2-dimethylthiolane-3-carboxylic acid?
The IUPAC name of 4-amino-2,2-dimethylthiolane-3-carboxylic acid (CID 82411052) is 4-amino-2,2-dimethylthiolane-3-carboxylic acid.
What is the SMILES notation for 4-amino-2,2-dimethylthiolane-3-carboxylic acid?
The canonical SMILES for 4-amino-2,2-dimethylthiolane-3-carboxylic acid is CC1(C)SCC(N)C1C(=O)O.
What is the InChIKey of 4-amino-2,2-dimethylthiolane-3-carboxylic acid?
The InChIKey is KWXHWLPBXMSPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-7(2)5(6(9)10)4(8)3-11-7/h4-5H,3,8H2,1-2H3,(H,9,10).
What are the key properties of 4-amino-2,2-dimethylthiolane-3-carboxylic acid?
4-amino-2,2-dimethylthiolane-3-carboxylic acid has a molecular weight of 175.25 g/mol, XLogP of 0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,2-dimethylthiolane-3-carboxylic acid is sourced from PubChem (CID 82411052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).