methyl 4-thia-7-azaspiro[2.5]octane-8-carboxylate

C8H13NO2S — CID 14321623

IUPACmethyl 4-thia-7-azaspiro[2.5]octane-8-carboxylate
SMILESCOC(=O)C1NCCSC12CC2
InChIInChI=1S/C8H13NO2S/c1-11-7(10)6-8(2-3-8)12-5-4-9-6/h6,9H,2-5H2,1H3
InChIKeyYZACFYCUABTNAZ-UHFFFAOYSA-N
MW187.26 g/mol
LogP0.40
Rot. Bonds1

About methyl 4-thia-7-azaspiro[2.5]octane-8-carboxylate

methyl 4-thia-7-azaspiro[2.5]octane-8-carboxylate (PubChem CID 14321623) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is methyl 4-thia-7-azaspiro[2.5]octane-8-carboxylate.

Molecular Properties

Compound Namemethyl 4-thia-7-azaspiro[2.5]octane-8-carboxylate
PubChem CID14321623
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Namemethyl 4-thia-7-azaspiro[2.5]octane-8-carboxylate
SMILESCOC(=O)C1NCCSC12CC2
InChIInChI=1S/C8H13NO2S/c1-11-7(10)6-8(2-3-8)12-5-4-9-6/h6,9H,2-5H2,1H3
InChIKeyYZACFYCUABTNAZ-UHFFFAOYSA-N
XLogP0.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Methyl 2,2-dimethylthiomorpholine-3-carboxylate
CID 22592885
methyl (2S)-4-methylsulfanyl-2-(piperidin-4-ylmethylamino)butanoate
CID 57230998
Ethyl 2-methylthiomorpholine-3-carboxylate
CID 85523162
methyl (3R)-2,2-dimethylthiomorpholine-3-carboxylate
CID 89642217
Ethyl 2,2-dimethylthiomorpholine-3-carboxylate
CID 142839152
Butyl 2,2-dimethylthiomorpholine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-thia-7-azaspiro[2.5]octane-8-carboxylate?
The IUPAC name of methyl 4-thia-7-azaspiro[2.5]octane-8-carboxylate (CID 14321623) is methyl 4-thia-7-azaspiro[2.5]octane-8-carboxylate.
What is the SMILES notation for methyl 4-thia-7-azaspiro[2.5]octane-8-carboxylate?
The canonical SMILES for methyl 4-thia-7-azaspiro[2.5]octane-8-carboxylate is COC(=O)C1NCCSC12CC2.
What is the InChIKey of methyl 4-thia-7-azaspiro[2.5]octane-8-carboxylate?
The InChIKey is YZACFYCUABTNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-11-7(10)6-8(2-3-8)12-5-4-9-6/h6,9H,2-5H2,1H3.
What are the key properties of methyl 4-thia-7-azaspiro[2.5]octane-8-carboxylate?
methyl 4-thia-7-azaspiro[2.5]octane-8-carboxylate has a molecular weight of 187.26 g/mol, XLogP of 0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-thia-7-azaspiro[2.5]octane-8-carboxylate is sourced from PubChem (CID 14321623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).