6-tert-butyl-7-(tritiooxydisulfanyl)-1,4-dihydroquinoxaline-2,3-dione

C12H14N2O3S2 — CID 59043001

IUPAC6-tert-butyl-7-(tritiooxydisulfanyl)-1,4-dihydroquinoxaline-2,3-dione
SMILES[3H]OSSc1cc2[nH]c(=O)c(=O)[nH]c2cc1C(C)(C)C
InChIInChI=1S/C12H14N2O3S2/c1-12(2,3)6-4-7-8(5-9(6)18-19-17)14-11(16)10(15)13-7/h4-5,17H,1-3H3,(H,13,15)(H,14,16)/i/hT
InChIKeyBFTVJYLYPNNUBE-MNYXATJNSA-N
MW300.40 g/mol
LogP2.73
Rot. Bonds3

About 6-tert-butyl-7-(tritiooxydisulfanyl)-1,4-dihydroquinoxaline-2,3-dione

6-tert-butyl-7-(tritiooxydisulfanyl)-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 59043001) has the molecular formula C12H14N2O3S2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 6-tert-butyl-7-(tritiooxydisulfanyl)-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-tert-butyl-7-(tritiooxydisulfanyl)-1,4-dihydroquinoxaline-2,3-dione
PubChem CID59043001
Molecular FormulaC12H14N2O3S2
Molecular Weight300.40 g/mol
Exact Mass300.05
IUPAC Name6-tert-butyl-7-(tritiooxydisulfanyl)-1,4-dihydroquinoxaline-2,3-dione
SMILES[3H]OSSc1cc2[nH]c(=O)c(=O)[nH]c2cc1C(C)(C)C
InChIInChI=1S/C12H14N2O3S2/c1-12(2,3)6-4-7-8(5-9(6)18-19-17)14-11(16)10(15)13-7/h4-5,17H,1-3H3,(H,13,15)(H,14,16)/i/hT
InChIKeyBFTVJYLYPNNUBE-MNYXATJNSA-N
XLogP2.73
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-7-(tritiooxydisulfanyl)-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-tert-butyl-7-(tritiooxydisulfanyl)-1,4-dihydroquinoxaline-2,3-dione (CID 59043001) is 6-tert-butyl-7-(tritiooxydisulfanyl)-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-tert-butyl-7-(tritiooxydisulfanyl)-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-tert-butyl-7-(tritiooxydisulfanyl)-1,4-dihydroquinoxaline-2,3-dione is [3H]OSSc1cc2[nH]c(=O)c(=O)[nH]c2cc1C(C)(C)C.
What is the InChIKey of 6-tert-butyl-7-(tritiooxydisulfanyl)-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is BFTVJYLYPNNUBE-MNYXATJNSA-N. The full InChI is InChI=1S/C12H14N2O3S2/c1-12(2,3)6-4-7-8(5-9(6)18-19-17)14-11(16)10(15)13-7/h4-5,17H,1-3H3,(H,13,15)(H,14,16)/i/hT.
What are the key properties of 6-tert-butyl-7-(tritiooxydisulfanyl)-1,4-dihydroquinoxaline-2,3-dione?
6-tert-butyl-7-(tritiooxydisulfanyl)-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 300.40 g/mol, XLogP of 2.73, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-7-(tritiooxydisulfanyl)-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 59043001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).