methyl 2-amino-6-thiaspiro[2.5]octane-2-carboxylate

C9H15NO2S — CID 84670226

IUPACmethyl 2-amino-6-thiaspiro[2.5]octane-2-carboxylate
SMILESCOC(=O)C1(N)CC12CCSCC2
InChIInChI=1S/C9H15NO2S/c1-12-7(11)9(10)6-8(9)2-4-13-5-3-8/h2-6,10H2,1H3
InChIKeyYMBNQRTUAKRPJE-UHFFFAOYSA-N
MW201.29 g/mol
LogP0.77
Rot. Bonds1

About methyl 2-amino-6-thiaspiro[2.5]octane-2-carboxylate

methyl 2-amino-6-thiaspiro[2.5]octane-2-carboxylate (PubChem CID 84670226) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is methyl 2-amino-6-thiaspiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-6-thiaspiro[2.5]octane-2-carboxylate
PubChem CID84670226
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Namemethyl 2-amino-6-thiaspiro[2.5]octane-2-carboxylate
SMILESCOC(=O)C1(N)CC12CCSCC2
InChIInChI=1S/C9H15NO2S/c1-12-7(11)9(10)6-8(9)2-4-13-5-3-8/h2-6,10H2,1H3
InChIKeyYMBNQRTUAKRPJE-UHFFFAOYSA-N
XLogP0.77
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-thiaspiro[2.5]octane-2-carboxylate?
The IUPAC name of methyl 2-amino-6-thiaspiro[2.5]octane-2-carboxylate (CID 84670226) is methyl 2-amino-6-thiaspiro[2.5]octane-2-carboxylate.
What is the SMILES notation for methyl 2-amino-6-thiaspiro[2.5]octane-2-carboxylate?
The canonical SMILES for methyl 2-amino-6-thiaspiro[2.5]octane-2-carboxylate is COC(=O)C1(N)CC12CCSCC2.
What is the InChIKey of methyl 2-amino-6-thiaspiro[2.5]octane-2-carboxylate?
The InChIKey is YMBNQRTUAKRPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-12-7(11)9(10)6-8(9)2-4-13-5-3-8/h2-6,10H2,1H3.
What are the key properties of methyl 2-amino-6-thiaspiro[2.5]octane-2-carboxylate?
methyl 2-amino-6-thiaspiro[2.5]octane-2-carboxylate has a molecular weight of 201.29 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-thiaspiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 84670226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).