5-thiaspiro[2.5]octane-2-carboxylic acid

C8H12O2S — CID 62872040

IUPAC5-thiaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(O)C1CC12CCCSC2
InChIInChI=1S/C8H12O2S/c9-7(10)6-4-8(6)2-1-3-11-5-8/h6H,1-5H2,(H,9,10)
InChIKeyOBEFFWZWDYEAOG-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.60
Rot. Bonds1

About 5-thiaspiro[2.5]octane-2-carboxylic acid

5-thiaspiro[2.5]octane-2-carboxylic acid (PubChem CID 62872040) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is 5-thiaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name5-thiaspiro[2.5]octane-2-carboxylic acid
PubChem CID62872040
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name5-thiaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(O)C1CC12CCCSC2
InChIInChI=1S/C8H12O2S/c9-7(10)6-4-8(6)2-1-3-11-5-8/h6H,1-5H2,(H,9,10)
InChIKeyOBEFFWZWDYEAOG-UHFFFAOYSA-N
XLogP1.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-thiaspiro[2.5]octane-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 5-thiaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 5-thiaspiro[2.5]octane-2-carboxylic acid (CID 62872040) is 5-thiaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 5-thiaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 5-thiaspiro[2.5]octane-2-carboxylic acid is O=C(O)C1CC12CCCSC2.
What is the InChIKey of 5-thiaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is OBEFFWZWDYEAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c9-7(10)6-4-8(6)2-1-3-11-5-8/h6H,1-5H2,(H,9,10).
What are the key properties of 5-thiaspiro[2.5]octane-2-carboxylic acid?
5-thiaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 172.25 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thiaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 62872040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).