7-(4,4-dimethylthian-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C14H23NO2S — CID 79955922

IUPAC7-(4,4-dimethylthian-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1(C)CCSCC1N1C2CCC1C(C(=O)O)C2
InChIInChI=1S/C14H23NO2S/c1-14(2)5-6-18-8-12(14)15-9-3-4-11(15)10(7-9)13(16)17/h9-12H,3-8H2,1-2H3,(H,16,17)
InChIKeyGROXBIKBUKZKJS-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.46
Rot. Bonds2

About 7-(4,4-dimethylthian-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-(4,4-dimethylthian-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 79955922) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 7-(4,4-dimethylthian-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-(4,4-dimethylthian-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID79955922
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name7-(4,4-dimethylthian-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1(C)CCSCC1N1C2CCC1C(C(=O)O)C2
InChIInChI=1S/C14H23NO2S/c1-14(2)5-6-18-8-12(14)15-9-3-4-11(15)10(7-9)13(16)17/h9-12H,3-8H2,1-2H3,(H,16,17)
InChIKeyGROXBIKBUKZKJS-UHFFFAOYSA-N
XLogP2.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-(4,4-dimethylthian-3-yl)-7-azabicyclo[2.2.1]heptane-2-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

Frequently Asked Questions

What is the IUPAC name of 7-(4,4-dimethylthian-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-(4,4-dimethylthian-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 79955922) is 7-(4,4-dimethylthian-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-(4,4-dimethylthian-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-(4,4-dimethylthian-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is CC1(C)CCSCC1N1C2CCC1C(C(=O)O)C2.
What is the InChIKey of 7-(4,4-dimethylthian-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is GROXBIKBUKZKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-14(2)5-6-18-8-12(14)15-9-3-4-11(15)10(7-9)13(16)17/h9-12H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 7-(4,4-dimethylthian-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-(4,4-dimethylthian-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 269.41 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,4-dimethylthian-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 79955922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).