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

C8H12O2S — CID 62389731

IUPAC6-thiaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(O)C1CC12CCSCC2
InChIInChI=1S/C8H12O2S/c9-7(10)6-5-8(6)1-3-11-4-2-8/h6H,1-5H2,(H,9,10)
InChIKeyDVFDZHDIAOOYJD-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.60
Rot. Bonds1

About 6-thiaspiro[2.5]octane-2-carboxylic acid

6-thiaspiro[2.5]octane-2-carboxylic acid (PubChem CID 62389731) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is 6-thiaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-thiaspiro[2.5]octane-2-carboxylic acid
PubChem CID62389731
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name6-thiaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(O)C1CC12CCSCC2
InChIInChI=1S/C8H12O2S/c9-7(10)6-5-8(6)1-3-11-4-2-8/h6H,1-5H2,(H,9,10)
InChIKeyDVFDZHDIAOOYJD-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

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Frequently Asked Questions

What is the IUPAC name of 6-thiaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-thiaspiro[2.5]octane-2-carboxylic acid (CID 62389731) is 6-thiaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-thiaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-thiaspiro[2.5]octane-2-carboxylic acid is O=C(O)C1CC12CCSCC2.
What is the InChIKey of 6-thiaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is DVFDZHDIAOOYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c9-7(10)6-5-8(6)1-3-11-4-2-8/h6H,1-5H2,(H,9,10).
What are the key properties of 6-thiaspiro[2.5]octane-2-carboxylic acid?
6-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 6-thiaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 62389731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).