methyl 2-[(4S)-1-thia-7-azaspiro[3.4]octan-6-yl]acetate

C9H15NO2S — CID 70430210

IUPACmethyl 2-[(4S)-1-thia-7-azaspiro[3.4]octan-6-yl]acetate
SMILESCOC(=O)CC1C[C@]2(CCS2)CN1
InChIInChI=1S/C9H15NO2S/c1-12-8(11)4-7-5-9(6-10-7)2-3-13-9/h7,10H,2-6H2,1H3/t7?,9-/m1/s1
InChIKeyIENWROZTKWGTSU-NHSZFOGYSA-N
MW201.29 g/mol
LogP0.79
Rot. Bonds2

About methyl 2-[(4S)-1-thia-7-azaspiro[3.4]octan-6-yl]acetate

methyl 2-[(4S)-1-thia-7-azaspiro[3.4]octan-6-yl]acetate (PubChem CID 70430210) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is methyl 2-[(4S)-1-thia-7-azaspiro[3.4]octan-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4S)-1-thia-7-azaspiro[3.4]octan-6-yl]acetate
PubChem CID70430210
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Namemethyl 2-[(4S)-1-thia-7-azaspiro[3.4]octan-6-yl]acetate
SMILESCOC(=O)CC1C[C@]2(CCS2)CN1
InChIInChI=1S/C9H15NO2S/c1-12-8(11)4-7-5-9(6-10-7)2-3-13-9/h7,10H,2-6H2,1H3/t7?,9-/m1/s1
InChIKeyIENWROZTKWGTSU-NHSZFOGYSA-N
XLogP0.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4S)-1-thia-7-azaspiro[3.4]octan-6-yl]acetate?
The IUPAC name of methyl 2-[(4S)-1-thia-7-azaspiro[3.4]octan-6-yl]acetate (CID 70430210) is methyl 2-[(4S)-1-thia-7-azaspiro[3.4]octan-6-yl]acetate.
What is the SMILES notation for methyl 2-[(4S)-1-thia-7-azaspiro[3.4]octan-6-yl]acetate?
The canonical SMILES for methyl 2-[(4S)-1-thia-7-azaspiro[3.4]octan-6-yl]acetate is COC(=O)CC1C[C@]2(CCS2)CN1.
What is the InChIKey of methyl 2-[(4S)-1-thia-7-azaspiro[3.4]octan-6-yl]acetate?
The InChIKey is IENWROZTKWGTSU-NHSZFOGYSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-12-8(11)4-7-5-9(6-10-7)2-3-13-9/h7,10H,2-6H2,1H3/t7?,9-/m1/s1.
What are the key properties of methyl 2-[(4S)-1-thia-7-azaspiro[3.4]octan-6-yl]acetate?
methyl 2-[(4S)-1-thia-7-azaspiro[3.4]octan-6-yl]acetate has a molecular weight of 201.29 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4S)-1-thia-7-azaspiro[3.4]octan-6-yl]acetate is sourced from PubChem (CID 70430210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).