(1S,4S)-5-benzyl-7-butyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione

C15H18N2O2S2 — CID 101399126

IUPAC(1S,4S)-5-benzyl-7-butyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione
SMILESCCCCN1C(=O)[C@@H]2SS[C@H]1C(=O)N2Cc1ccccc1
InChIInChI=1S/C15H18N2O2S2/c1-2-3-9-16-12(18)15-17(13(19)14(16)20-21-15)10-11-7-5-4-6-8-11/h4-8,14-15H,2-3,9-10H2,1H3/t14-,15-/m0/s1
InChIKeyYSCFSMSDDWVONT-GJZGRUSLSA-N
MW322.45 g/mol
LogP2.70
Rot. Bonds5

About (1S,4S)-5-benzyl-7-butyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione

(1S,4S)-5-benzyl-7-butyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione (PubChem CID 101399126) has the molecular formula C15H18N2O2S2 and a molecular weight of 322.45 g/mol. Its IUPAC name is (1S,4S)-5-benzyl-7-butyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione.

Molecular Properties

Compound Name(1S,4S)-5-benzyl-7-butyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione
PubChem CID101399126
Molecular FormulaC15H18N2O2S2
Molecular Weight322.45 g/mol
Exact Mass322.08
IUPAC Name(1S,4S)-5-benzyl-7-butyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione
SMILESCCCCN1C(=O)[C@@H]2SS[C@H]1C(=O)N2Cc1ccccc1
InChIInChI=1S/C15H18N2O2S2/c1-2-3-9-16-12(18)15-17(13(19)14(16)20-21-15)10-11-7-5-4-6-8-11/h4-8,14-15H,2-3,9-10H2,1H3/t14-,15-/m0/s1
InChIKeyYSCFSMSDDWVONT-GJZGRUSLSA-N
XLogP2.70
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,7-dibutyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione
CID 118596999
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CID 86190057
3-benzyl-7-butyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 165353165
1,4-dibenzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
CID 66575696
(3R,4S)-1-benzyl-3,4-diethylazetidin-2-one
CID 45095274
4-benzyl-1-butylpiperazine-2,6-dione
CID 58822020
(3S,4R)-1-benzyl-4-(difluoromethyl)-3-octylazetidin-2-one
CID 10336322
1-benzyl-5-pentylimidazolidin-2-one
CID 102031647
1-benzyl-5-dodecylimidazolidine-2,4-dione
CID 57096374
1-benzyl-3,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 86189185
1-benzyl-5-heptylpyrrolidin-2-one
CID 71330928
2,4-dibenzyl-2,4-diazabicyclo[3.2.0]heptan-3-one
CID 86091539

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-benzyl-7-butyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione?
The IUPAC name of (1S,4S)-5-benzyl-7-butyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione (CID 101399126) is (1S,4S)-5-benzyl-7-butyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione.
What is the SMILES notation for (1S,4S)-5-benzyl-7-butyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione?
The canonical SMILES for (1S,4S)-5-benzyl-7-butyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione is CCCCN1C(=O)[C@@H]2SS[C@H]1C(=O)N2Cc1ccccc1.
What is the InChIKey of (1S,4S)-5-benzyl-7-butyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione?
The InChIKey is YSCFSMSDDWVONT-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H18N2O2S2/c1-2-3-9-16-12(18)15-17(13(19)14(16)20-21-15)10-11-7-5-4-6-8-11/h4-8,14-15H,2-3,9-10H2,1H3/t14-,15-/m0/s1.
What are the key properties of (1S,4S)-5-benzyl-7-butyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione?
(1S,4S)-5-benzyl-7-butyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione has a molecular weight of 322.45 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-benzyl-7-butyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione is sourced from PubChem (CID 101399126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).