8-(ethoxymethyl)-2-[(4-methylphenyl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide

C17H25NO3S — CID 131652580

IUPAC8-(ethoxymethyl)-2-[(4-methylphenyl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
SMILESCCOCC1CCS(=O)(=O)C12CN(Cc1ccc(C)cc1)C2
InChIInChI=1S/C17H25NO3S/c1-3-21-11-16-8-9-22(19,20)17(16)12-18(13-17)10-15-6-4-14(2)5-7-15/h4-7,16H,3,8-13H2,1-2H3
InChIKeyIYEURFTZALNPDV-UHFFFAOYSA-N
MW323.46 g/mol
LogP2.02
Rot. Bonds5

About 8-(ethoxymethyl)-2-[(4-methylphenyl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide

8-(ethoxymethyl)-2-[(4-methylphenyl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide (PubChem CID 131652580) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is 8-(ethoxymethyl)-2-[(4-methylphenyl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide.

Molecular Properties

Compound Name8-(ethoxymethyl)-2-[(4-methylphenyl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
PubChem CID131652580
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name8-(ethoxymethyl)-2-[(4-methylphenyl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
SMILESCCOCC1CCS(=O)(=O)C12CN(Cc1ccc(C)cc1)C2
InChIInChI=1S/C17H25NO3S/c1-3-21-11-16-8-9-22(19,20)17(16)12-18(13-17)10-15-6-4-14(2)5-7-15/h4-7,16H,3,8-13H2,1-2H3
InChIKeyIYEURFTZALNPDV-UHFFFAOYSA-N
XLogP2.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-(ethoxymethyl)-2-[(4-methylphenyl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide with MolForge

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Related Compounds

(8S)-8-(ethoxymethyl)-2-(pyridin-4-ylmethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
CID 124870152
(4,5-dimethylthiophen-2-yl)-[(8R)-8-(ethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 124869887
(8R)-8-(cyclopropylmethoxymethyl)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
CID 124808398
[(8S)-8-(ethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 124912360
2-benzyl-8-[(3-fluoro-2-pyridinyl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
CID 133136275
[(8S)-8-(ethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 124809833
2-[(2-fluorophenyl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
CID 131652555
(8S)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
CID 124810214
2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;bis(2,2,2-trifluoroacetic acid)
CID 155826534
(8S)-2-(pyridin-2-ylmethyl)-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
CID 124779549
2-methyl-8-(pyridin-2-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
CID 133139969
2-[(1-methylpyrazol-4-yl)methyl]-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
CID 155863790

Frequently Asked Questions

What is the IUPAC name of 8-(ethoxymethyl)-2-[(4-methylphenyl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The IUPAC name of 8-(ethoxymethyl)-2-[(4-methylphenyl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide (CID 131652580) is 8-(ethoxymethyl)-2-[(4-methylphenyl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide.
What is the SMILES notation for 8-(ethoxymethyl)-2-[(4-methylphenyl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The canonical SMILES for 8-(ethoxymethyl)-2-[(4-methylphenyl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide is CCOCC1CCS(=O)(=O)C12CN(Cc1ccc(C)cc1)C2.
What is the InChIKey of 8-(ethoxymethyl)-2-[(4-methylphenyl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The InChIKey is IYEURFTZALNPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-3-21-11-16-8-9-22(19,20)17(16)12-18(13-17)10-15-6-4-14(2)5-7-15/h4-7,16H,3,8-13H2,1-2H3.
What are the key properties of 8-(ethoxymethyl)-2-[(4-methylphenyl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
8-(ethoxymethyl)-2-[(4-methylphenyl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide has a molecular weight of 323.46 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(ethoxymethyl)-2-[(4-methylphenyl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide is sourced from PubChem (CID 131652580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).