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

C8H13NO2S — CID 83817714

IUPAC2-amino-6-thiaspiro[2.5]octane-2-carboxylic acid
SMILESNC1(C(=O)O)CC12CCSCC2
InChIInChI=1S/C8H13NO2S/c9-8(6(10)11)5-7(8)1-3-12-4-2-7/h1-5,9H2,(H,10,11)
InChIKeyXGJLHRPGSHPDSH-UHFFFAOYSA-N
MW187.26 g/mol
LogP0.69
Rot. Bonds1

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

2-amino-6-thiaspiro[2.5]octane-2-carboxylic acid (PubChem CID 83817714) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 2-amino-6-thiaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name2-amino-6-thiaspiro[2.5]octane-2-carboxylic acid
PubChem CID83817714
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name2-amino-6-thiaspiro[2.5]octane-2-carboxylic acid
SMILESNC1(C(=O)O)CC12CCSCC2
InChIInChI=1S/C8H13NO2S/c9-8(6(10)11)5-7(8)1-3-12-4-2-7/h1-5,9H2,(H,10,11)
InChIKeyXGJLHRPGSHPDSH-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

2-Amino-2-(2-methylthian-2-yl)propanoic acid
CID 18964734
2-[3-(2-Aminopropan-2-yl)thian-3-yl]acetic acid
CID 66089784
2-[3-(2-Aminopropan-2-yl)-5,5-dimethylthian-3-yl]acetic acid
CID 79947319
3-Amino-5,5-dimethylthiane-3-carboxylic acid
CID 79947512
3-Amino-4,4-dimethylthiane-3-carboxylic acid
CID 79948067
2-[3-(2-Aminopropan-2-yl)-2-methylthian-3-yl]acetic acid
CID 79951992
2-[3-(2-Aminopropan-2-yl)-4,4-dimethylthian-3-yl]acetic acid
CID 79955202
4-Amino-2,2-dimethylthiane-4-carboxylic acid
CID 82404340
7-Amino-4-thiaspiro[2.5]octane-7-carboxylic acid
CID 82405309
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-thiaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 2-amino-6-thiaspiro[2.5]octane-2-carboxylic acid (CID 83817714) is 2-amino-6-thiaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 2-amino-6-thiaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 2-amino-6-thiaspiro[2.5]octane-2-carboxylic acid is NC1(C(=O)O)CC12CCSCC2.
What is the InChIKey of 2-amino-6-thiaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is XGJLHRPGSHPDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c9-8(6(10)11)5-7(8)1-3-12-4-2-7/h1-5,9H2,(H,10,11).
What are the key properties of 2-amino-6-thiaspiro[2.5]octane-2-carboxylic acid?
2-amino-6-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-6-thiaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 83817714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).