7-amino-4-thiaspiro[2.5]octane-7-carboxylic acid

C8H13NO2S — CID 82405309

IUPAC7-amino-4-thiaspiro[2.5]octane-7-carboxylic acid
SMILESNC1(C(=O)O)CCSC2(CC2)C1
InChIInChI=1S/C8H13NO2S/c9-8(6(10)11)3-4-12-7(5-8)1-2-7/h1-5,9H2,(H,10,11)
InChIKeyFXMRVBAWXYJSCS-UHFFFAOYSA-N
MW187.26 g/mol
LogP0.83
Rot. Bonds1

About 7-amino-4-thiaspiro[2.5]octane-7-carboxylic acid

7-amino-4-thiaspiro[2.5]octane-7-carboxylic acid (PubChem CID 82405309) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 7-amino-4-thiaspiro[2.5]octane-7-carboxylic acid.

Molecular Properties

Compound Name7-amino-4-thiaspiro[2.5]octane-7-carboxylic acid
PubChem CID82405309
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name7-amino-4-thiaspiro[2.5]octane-7-carboxylic acid
SMILESNC1(C(=O)O)CCSC2(CC2)C1
InChIInChI=1S/C8H13NO2S/c9-8(6(10)11)3-4-12-7(5-8)1-2-7/h1-5,9H2,(H,10,11)
InChIKeyFXMRVBAWXYJSCS-UHFFFAOYSA-N
XLogP0.83
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-amino-4-thiaspiro[2.5]octane-7-carboxylic acid?
The IUPAC name of 7-amino-4-thiaspiro[2.5]octane-7-carboxylic acid (CID 82405309) is 7-amino-4-thiaspiro[2.5]octane-7-carboxylic acid.
What is the SMILES notation for 7-amino-4-thiaspiro[2.5]octane-7-carboxylic acid?
The canonical SMILES for 7-amino-4-thiaspiro[2.5]octane-7-carboxylic acid is NC1(C(=O)O)CCSC2(CC2)C1.
What is the InChIKey of 7-amino-4-thiaspiro[2.5]octane-7-carboxylic acid?
The InChIKey is FXMRVBAWXYJSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c9-8(6(10)11)3-4-12-7(5-8)1-2-7/h1-5,9H2,(H,10,11).
What are the key properties of 7-amino-4-thiaspiro[2.5]octane-7-carboxylic acid?
7-amino-4-thiaspiro[2.5]octane-7-carboxylic acid has a molecular weight of 187.26 g/mol, XLogP of 0.83, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-thiaspiro[2.5]octane-7-carboxylic acid is sourced from PubChem (CID 82405309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).