(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(oxan-4-yl)methanone

C11H17NO4S — CID 122273348

IUPAC(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CC2CC1CS2(=O)=O
InChIInChI=1S/C11H17NO4S/c13-11(8-1-3-16-4-2-8)12-6-10-5-9(12)7-17(10,14)15/h8-10H,1-7H2
InChIKeyXHSXVRPILWQKKR-UHFFFAOYSA-N
MW259.33 g/mol
LogP-0.19
Rot. Bonds1

About (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(oxan-4-yl)methanone

(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(oxan-4-yl)methanone (PubChem CID 122273348) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(oxan-4-yl)methanone.

Molecular Properties

Compound Name(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(oxan-4-yl)methanone
PubChem CID122273348
Molecular FormulaC11H17NO4S
Molecular Weight259.33 g/mol
Exact Mass259.09
IUPAC Name(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CC2CC1CS2(=O)=O
InChIInChI=1S/C11H17NO4S/c13-11(8-1-3-16-4-2-8)12-6-10-5-9(12)7-17(10,14)15/h8-10H,1-7H2
InChIKeyXHSXVRPILWQKKR-UHFFFAOYSA-N
XLogP-0.19
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(oxan-4-yl)methanone?
The IUPAC name of (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(oxan-4-yl)methanone (CID 122273348) is (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(oxan-4-yl)methanone.
What is the SMILES notation for (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(oxan-4-yl)methanone?
The canonical SMILES for (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(oxan-4-yl)methanone is O=C(C1CCOCC1)N1CC2CC1CS2(=O)=O.
What is the InChIKey of (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(oxan-4-yl)methanone?
The InChIKey is XHSXVRPILWQKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S/c13-11(8-1-3-16-4-2-8)12-6-10-5-9(12)7-17(10,14)15/h8-10H,1-7H2.
What are the key properties of (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(oxan-4-yl)methanone?
(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(oxan-4-yl)methanone has a molecular weight of 259.33 g/mol, XLogP of -0.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(oxan-4-yl)methanone is sourced from PubChem (CID 122273348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).