2-(aminomethyl)-6-thiaspiro[2.5]octane-2-carboxylic acid

C9H15NO2S — CID 84670228

IUPAC2-(aminomethyl)-6-thiaspiro[2.5]octane-2-carboxylic acid
SMILESNCC1(C(=O)O)CC12CCSCC2
InChIInChI=1S/C9H15NO2S/c10-6-9(7(11)12)5-8(9)1-3-13-4-2-8/h1-6,10H2,(H,11,12)
InChIKeyLJKQADJGHQJMNT-UHFFFAOYSA-N
MW201.29 g/mol
LogP0.93
Rot. Bonds2

About 2-(aminomethyl)-6-thiaspiro[2.5]octane-2-carboxylic acid

2-(aminomethyl)-6-thiaspiro[2.5]octane-2-carboxylic acid (PubChem CID 84670228) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is 2-(aminomethyl)-6-thiaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name2-(aminomethyl)-6-thiaspiro[2.5]octane-2-carboxylic acid
PubChem CID84670228
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Name2-(aminomethyl)-6-thiaspiro[2.5]octane-2-carboxylic acid
SMILESNCC1(C(=O)O)CC12CCSCC2
InChIInChI=1S/C9H15NO2S/c10-6-9(7(11)12)5-8(9)1-3-13-4-2-8/h1-6,10H2,(H,11,12)
InChIKeyLJKQADJGHQJMNT-UHFFFAOYSA-N
XLogP0.93
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-5-azaspiro[2.4]heptane-2-carboxylic acid
CID 67879235
2-(aminomethyl)-7-methylspiro[2.5]octane-2-carboxylic acid
CID 10012945
2-(hydroxymethyl)spiro[2.6]nonane-2-carboxylic acid
CID 84668340
[4-(aminomethyl)thian-4-yl]methanol
CID 68970829
3-(2-aminoethylamino)thiolane-3-carboxylic acid
CID 82238943
4-(carboxymethyl)thiane-4-carboxylic acid
CID 83681468
4-(3-aminopropylamino)thiane-4-carboxylic acid
CID 114999238
2-[3-(aminomethyl)thiolan-3-yl]acetic acid
CID 66098933
methyl 2-amino-6-thiaspiro[2.5]octane-2-carboxylate
CID 84670226
2-amino-5-thiaspiro[2.3]hexane-2-carboxylic acid
CID 84650908
1-(aminomethyl)cyclobutane-1-carboxylic acid
CID 23405971
1-(4-methylthian-4-yl)ethanone
CID 115012413

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-6-thiaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 2-(aminomethyl)-6-thiaspiro[2.5]octane-2-carboxylic acid (CID 84670228) is 2-(aminomethyl)-6-thiaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 2-(aminomethyl)-6-thiaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 2-(aminomethyl)-6-thiaspiro[2.5]octane-2-carboxylic acid is NCC1(C(=O)O)CC12CCSCC2.
What is the InChIKey of 2-(aminomethyl)-6-thiaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is LJKQADJGHQJMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S/c10-6-9(7(11)12)5-8(9)1-3-13-4-2-8/h1-6,10H2,(H,11,12).
What are the key properties of 2-(aminomethyl)-6-thiaspiro[2.5]octane-2-carboxylic acid?
2-(aminomethyl)-6-thiaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 201.29 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-6-thiaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 84670228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).