1-benzyl-2,4-dithia-6,8-diazabicyclo[3.2.2]nonane-7,9-dione

C12H12N2O2S2 — CID 90002714

IUPAC1-benzyl-2,4-dithia-6,8-diazabicyclo[3.2.2]nonane-7,9-dione
SMILESO=C1NC2(Cc3ccccc3)SCSC1NC2=O
InChIInChI=1S/C12H12N2O2S2/c15-9-10-13-11(16)12(14-9,18-7-17-10)6-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,13,16)(H,14,15)
InChIKeyZWZDTTPOPRXZKQ-UHFFFAOYSA-N
MW280.37 g/mol
LogP0.94
Rot. Bonds2

About 1-benzyl-2,4-dithia-6,8-diazabicyclo[3.2.2]nonane-7,9-dione

1-benzyl-2,4-dithia-6,8-diazabicyclo[3.2.2]nonane-7,9-dione (PubChem CID 90002714) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-benzyl-2,4-dithia-6,8-diazabicyclo[3.2.2]nonane-7,9-dione.

Molecular Properties

Compound Name1-benzyl-2,4-dithia-6,8-diazabicyclo[3.2.2]nonane-7,9-dione
PubChem CID90002714
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC Name1-benzyl-2,4-dithia-6,8-diazabicyclo[3.2.2]nonane-7,9-dione
SMILESO=C1NC2(Cc3ccccc3)SCSC1NC2=O
InChIInChI=1S/C12H12N2O2S2/c15-9-10-13-11(16)12(14-9,18-7-17-10)6-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,13,16)(H,14,15)
InChIKeyZWZDTTPOPRXZKQ-UHFFFAOYSA-N
XLogP0.94
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Citriperazine A
CID 170988552
Citriperazine B
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Cyclo(phenylalanylmethionine-epsilon-aminohexanoic acid)
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(3R,6R)-3,6-dibenzyl-1-methyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
CID 5276578
(5aR,8S)-8-benzyl-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione
CID 51359595
5-Benzyl-6-oxo-thiomorpholine-3-carboxylic acid [(methyl-phenethyl-carbamoyl)-methyl]-amide
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N-ethyl-4-methylsulfanyl-2-[(2-phenylacetyl)amino]butanamide
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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,4-dithia-6,8-diazabicyclo[3.2.2]nonane-7,9-dione?
The IUPAC name of 1-benzyl-2,4-dithia-6,8-diazabicyclo[3.2.2]nonane-7,9-dione (CID 90002714) is 1-benzyl-2,4-dithia-6,8-diazabicyclo[3.2.2]nonane-7,9-dione.
What is the SMILES notation for 1-benzyl-2,4-dithia-6,8-diazabicyclo[3.2.2]nonane-7,9-dione?
The canonical SMILES for 1-benzyl-2,4-dithia-6,8-diazabicyclo[3.2.2]nonane-7,9-dione is O=C1NC2(Cc3ccccc3)SCSC1NC2=O.
What is the InChIKey of 1-benzyl-2,4-dithia-6,8-diazabicyclo[3.2.2]nonane-7,9-dione?
The InChIKey is ZWZDTTPOPRXZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S2/c15-9-10-13-11(16)12(14-9,18-7-17-10)6-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,13,16)(H,14,15).
What are the key properties of 1-benzyl-2,4-dithia-6,8-diazabicyclo[3.2.2]nonane-7,9-dione?
1-benzyl-2,4-dithia-6,8-diazabicyclo[3.2.2]nonane-7,9-dione has a molecular weight of 280.37 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,4-dithia-6,8-diazabicyclo[3.2.2]nonane-7,9-dione is sourced from PubChem (CID 90002714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).