3-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-2-methoxyaniline

C12H16N2O3S — CID 176564069

IUPAC3-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-2-methoxyaniline
SMILESCOc1c(N)cccc1N1CC2(C1)CS(=O)(=O)C2
InChIInChI=1S/C12H16N2O3S/c1-17-11-9(13)3-2-4-10(11)14-5-12(6-14)7-18(15,16)8-12/h2-4H,5-8,13H2,1H3
InChIKeyLAIDPNNXAYALIF-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.51
Rot. Bonds2

About 3-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-2-methoxyaniline

3-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-2-methoxyaniline (PubChem CID 176564069) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-2-methoxyaniline.

Molecular Properties

Compound Name3-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-2-methoxyaniline
PubChem CID176564069
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name3-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-2-methoxyaniline
SMILESCOc1c(N)cccc1N1CC2(C1)CS(=O)(=O)C2
InChIInChI=1S/C12H16N2O3S/c1-17-11-9(13)3-2-4-10(11)14-5-12(6-14)7-18(15,16)8-12/h2-4H,5-8,13H2,1H3
InChIKeyLAIDPNNXAYALIF-UHFFFAOYSA-N
XLogP0.51
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(4,4-difluoropiperidin-1-yl)-2-methoxyaniline
CID 166176382
2-methoxy-3-[4-(2-methylpropyl)piperazin-1-yl]aniline
CID 166176366
2-methoxy-3-[4-(trifluoromethyl)piperidin-1-yl]aniline
CID 166176381
3-imidazol-1-yl-2-methoxyaniline
CID 166843849
2-(2-azaspiro[3.6]decan-2-yl)aniline
CID 79678213
1-(3-amino-2-methylphenyl)-3-methylazetidin-3-ol
CID 130905487
1-(2-aminophenyl)-4,4-dimethylimidazolidin-2-one
CID 105457673
3-chloro-2-methoxyaniline;hydrochloride
CID 17233805
3-amino-2-methoxybenzoic acid
CID 19849158
methyl 2-amino-3-[6-(3-methoxycarbonylphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]benzoate
CID 167430212
3-amino-2-methoxybenzoic acid;hydrochloride
CID 163206997
(3-amino-2-methoxyphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107211013

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-2-methoxyaniline?
The IUPAC name of 3-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-2-methoxyaniline (CID 176564069) is 3-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-2-methoxyaniline.
What is the SMILES notation for 3-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-2-methoxyaniline?
The canonical SMILES for 3-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-2-methoxyaniline is COc1c(N)cccc1N1CC2(C1)CS(=O)(=O)C2.
What is the InChIKey of 3-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-2-methoxyaniline?
The InChIKey is LAIDPNNXAYALIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-17-11-9(13)3-2-4-10(11)14-5-12(6-14)7-18(15,16)8-12/h2-4H,5-8,13H2,1H3.
What are the key properties of 3-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-2-methoxyaniline?
3-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-2-methoxyaniline has a molecular weight of 268.34 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-2-methoxyaniline is sourced from PubChem (CID 176564069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).