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

C8H13NO2S — CID 84661090

IUPAC2-amino-5-thiaspiro[2.5]octane-2-carboxylic acid
SMILESNC1(C(=O)O)CC12CCCSC2
InChIInChI=1S/C8H13NO2S/c9-8(6(10)11)4-7(8)2-1-3-12-5-7/h1-5,9H2,(H,10,11)
InChIKeyYVFPIZDIDGTMGX-UHFFFAOYSA-N
MW187.26 g/mol
LogP0.69
Rot. Bonds1

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

2-amino-5-thiaspiro[2.5]octane-2-carboxylic acid (PubChem CID 84661090) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 2-amino-5-thiaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name2-amino-5-thiaspiro[2.5]octane-2-carboxylic acid
PubChem CID84661090
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name2-amino-5-thiaspiro[2.5]octane-2-carboxylic acid
SMILESNC1(C(=O)O)CC12CCCSC2
InChIInChI=1S/C8H13NO2S/c9-8(6(10)11)4-7(8)2-1-3-12-5-7/h1-5,9H2,(H,10,11)
InChIKeyYVFPIZDIDGTMGX-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

(2S)-2-amino-2-(thian-2-yl)propanoic acid
CID 154318878
2-Amino-2-(2-methylthian-2-yl)propanoic acid
CID 18964734
8-Amino-5-thiaspiro[3.5]nonane-8-carboxylic acid
CID 82397233
7-Amino-4-thiaspiro[2.5]octane-7-carboxylic acid
CID 82405309
2-Amino-6-thiaspiro[2.5]octane-2-carboxylic acid
CID 83817714
8-Amino-5-thiaspiro[2.5]octane-8-carboxylic acid
CID 83907085
9-Amino-6-thiaspiro[3.5]nonane-9-carboxylic acid
CID 83908400
2-Amino-5-thiaspiro[2.4]heptane-2-carboxylic acid
CID 84654690
Methyl 2-amino-5-thiaspiro[2.5]octane-2-carboxylate
CID 84670225
Methyl 2-amino-6-thiaspiro[2.5]octane-2-carboxylate
CID 84670226
2-Amino-5,5-dioxo-5lambda6-thiaspiro[2.5]octane-2-carboxylic acid
CID 84684682
2-Amino-6,6-dioxo-6lambda6-thiaspiro[2.5]octane-2-carboxylic acid
CID 84684683

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-thiaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 2-amino-5-thiaspiro[2.5]octane-2-carboxylic acid (CID 84661090) is 2-amino-5-thiaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 2-amino-5-thiaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 2-amino-5-thiaspiro[2.5]octane-2-carboxylic acid is NC1(C(=O)O)CC12CCCSC2.
What is the InChIKey of 2-amino-5-thiaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is YVFPIZDIDGTMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c9-8(6(10)11)4-7(8)2-1-3-12-5-7/h1-5,9H2,(H,10,11).
What are the key properties of 2-amino-5-thiaspiro[2.5]octane-2-carboxylic acid?
2-amino-5-thiaspiro[2.5]octane-2-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 2-amino-5-thiaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 84661090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).