S-[2-methyl-3-oxo-3-[(1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl] ethanethioate

C11H16N2O3S — CID 57088344

IUPACS-[2-methyl-3-oxo-3-[(1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl] ethanethioate
SMILESCC(=O)SCC(C)C(=O)N1C[C@H]2C[C@@H]1C(=O)N2
InChIInChI=1S/C11H16N2O3S/c1-6(5-17-7(2)14)11(16)13-4-8-3-9(13)10(15)12-8/h6,8-9H,3-5H2,1-2H3,(H,12,15)/t6?,8-,9-/m1/s1
InChIKeyWFVDUFPMTLBUIS-YAMRNFDGSA-N
MW256.33 g/mol
LogP0.00
Rot. Bonds3

About S-[2-methyl-3-oxo-3-[(1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl] ethanethioate

S-[2-methyl-3-oxo-3-[(1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl] ethanethioate (PubChem CID 57088344) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is S-[2-methyl-3-oxo-3-[(1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl] ethanethioate.

Molecular Properties

Compound NameS-[2-methyl-3-oxo-3-[(1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl] ethanethioate
PubChem CID57088344
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC NameS-[2-methyl-3-oxo-3-[(1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl] ethanethioate
SMILESCC(=O)SCC(C)C(=O)N1C[C@H]2C[C@@H]1C(=O)N2
InChIInChI=1S/C11H16N2O3S/c1-6(5-17-7(2)14)11(16)13-4-8-3-9(13)10(15)12-8/h6,8-9H,3-5H2,1-2H3,(H,12,15)/t6?,8-,9-/m1/s1
InChIKeyWFVDUFPMTLBUIS-YAMRNFDGSA-N
XLogP0.00
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-methyl-3-oxo-3-[(1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl] ethanethioate?
The IUPAC name of S-[2-methyl-3-oxo-3-[(1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl] ethanethioate (CID 57088344) is S-[2-methyl-3-oxo-3-[(1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl] ethanethioate.
What is the SMILES notation for S-[2-methyl-3-oxo-3-[(1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl] ethanethioate?
The canonical SMILES for S-[2-methyl-3-oxo-3-[(1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl] ethanethioate is CC(=O)SCC(C)C(=O)N1C[C@H]2C[C@@H]1C(=O)N2.
What is the InChIKey of S-[2-methyl-3-oxo-3-[(1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl] ethanethioate?
The InChIKey is WFVDUFPMTLBUIS-YAMRNFDGSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-6(5-17-7(2)14)11(16)13-4-8-3-9(13)10(15)12-8/h6,8-9H,3-5H2,1-2H3,(H,12,15)/t6?,8-,9-/m1/s1.
What are the key properties of S-[2-methyl-3-oxo-3-[(1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl] ethanethioate?
S-[2-methyl-3-oxo-3-[(1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl] ethanethioate has a molecular weight of 256.33 g/mol, XLogP of 0.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-methyl-3-oxo-3-[(1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl] ethanethioate is sourced from PubChem (CID 57088344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).