8-amino-5-thiaspiro[2.5]octane-8-carboxylic acid

C8H13NO2S — CID 83907085

IUPAC8-amino-5-thiaspiro[2.5]octane-8-carboxylic acid
SMILESNC1(C(=O)O)CCSCC12CC2
InChIInChI=1S/C8H13NO2S/c9-8(6(10)11)3-4-12-5-7(8)1-2-7/h1-5,9H2,(H,10,11)
InChIKeyXHFJNLGMPQNVNS-UHFFFAOYSA-N
MW187.26 g/mol
LogP0.69
Rot. Bonds1

About 8-amino-5-thiaspiro[2.5]octane-8-carboxylic acid

8-amino-5-thiaspiro[2.5]octane-8-carboxylic acid (PubChem CID 83907085) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 8-amino-5-thiaspiro[2.5]octane-8-carboxylic acid.

Molecular Properties

Compound Name8-amino-5-thiaspiro[2.5]octane-8-carboxylic acid
PubChem CID83907085
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name8-amino-5-thiaspiro[2.5]octane-8-carboxylic acid
SMILESNC1(C(=O)O)CCSCC12CC2
InChIInChI=1S/C8H13NO2S/c9-8(6(10)11)3-4-12-5-7(8)1-2-7/h1-5,9H2,(H,10,11)
InChIKeyXHFJNLGMPQNVNS-UHFFFAOYSA-N
XLogP0.69
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 ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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3-Aminothiane-3-carboxylic acid;hydrochloride
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2-Amino-2-tert-butyl-3-(carboxymethylsulfanyl)-4,4-dimethylpentanoic acid;hydrochloride
CID 175223160
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CID 55254279
2-Amino-3-butan-2-ylsulfanyl-2-cyclopropylpropanoic acid
CID 63915522
2-Amino-3-tert-butylsulfanyl-2-cyclopropylpropanoic acid
CID 63915526
2-Amino-2-cyclopropyl-3-ethylsulfanylpropanoic acid
CID 63916293
2-Amino-2-cyclopropyl-3-(2-methylpropylsulfanyl)propanoic acid
CID 63916476
2-Amino-2-cyclopropyl-3-propylsulfanylpropanoic acid
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CID 63918216

Frequently Asked Questions

What is the IUPAC name of 8-amino-5-thiaspiro[2.5]octane-8-carboxylic acid?
The IUPAC name of 8-amino-5-thiaspiro[2.5]octane-8-carboxylic acid (CID 83907085) is 8-amino-5-thiaspiro[2.5]octane-8-carboxylic acid.
What is the SMILES notation for 8-amino-5-thiaspiro[2.5]octane-8-carboxylic acid?
The canonical SMILES for 8-amino-5-thiaspiro[2.5]octane-8-carboxylic acid is NC1(C(=O)O)CCSCC12CC2.
What is the InChIKey of 8-amino-5-thiaspiro[2.5]octane-8-carboxylic acid?
The InChIKey is XHFJNLGMPQNVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c9-8(6(10)11)3-4-12-5-7(8)1-2-7/h1-5,9H2,(H,10,11).
What are the key properties of 8-amino-5-thiaspiro[2.5]octane-8-carboxylic acid?
8-amino-5-thiaspiro[2.5]octane-8-carboxylic acid has a molecular weight of 187.26 g/mol, XLogP of 0.69, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-5-thiaspiro[2.5]octane-8-carboxylic acid is sourced from PubChem (CID 83907085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).