1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-amine

C8H13NO3S — CID 149256899

IUPAC1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-amine
SMILESCC12CC3C(OS(=O)(=O)C3C1)C2N
InChIInChI=1S/C8H13NO3S/c1-8-2-4-5(3-8)13(10,11)12-6(4)7(8)9/h4-7H,2-3,9H2,1H3
InChIKeyXOLWNXIJSVFBDU-UHFFFAOYSA-N
MW203.26 g/mol
LogP-0.16
Rot. Bonds

About 1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-amine

1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-amine (PubChem CID 149256899) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is 1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-amine.

Molecular Properties

Compound Name1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-amine
PubChem CID149256899
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-amine
SMILESCC12CC3C(OS(=O)(=O)C3C1)C2N
InChIInChI=1S/C8H13NO3S/c1-8-2-4-5(3-8)13(10,11)12-6(4)7(8)9/h4-7H,2-3,9H2,1H3
InChIKeyXOLWNXIJSVFBDU-UHFFFAOYSA-N
XLogP-0.16
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate
CID 58165583
(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59623444
(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59623349
[2-[(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59623439
(2R)-2-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 58520277
(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate
CID 161349163
5-ethyl-3,5-dimethyl-3,3a,6,6a-tetrahydrofuro[3,2-c]oxathiole 1,1-dioxide
CID 147725482
(3S)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 166892197
2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoropropane-1-sulfonic acid
CID 159607376
[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] (2S)-2-(aziridin-2-yl)-2-iodopropanoate
CID 126664112
(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 3-chloropropanoate
CID 58264880
[4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2,3,3-tetrafluorobutyl] 2,2-difluoropropanoate
CID 121460789

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-amine?
The IUPAC name of 1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-amine (CID 149256899) is 1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-amine.
What is the SMILES notation for 1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-amine?
The canonical SMILES for 1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-amine is CC12CC3C(OS(=O)(=O)C3C1)C2N.
What is the InChIKey of 1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-amine?
The InChIKey is XOLWNXIJSVFBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-8-2-4-5(3-8)13(10,11)12-6(4)7(8)9/h4-7H,2-3,9H2,1H3.
What are the key properties of 1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-amine?
1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-amine has a molecular weight of 203.26 g/mol, XLogP of -0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-amine is sourced from PubChem (CID 149256899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).