(4aS,8aS)-4-oxido-3-thiophen-2-yl-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide

C12H14N2O2S — CID 7472923

IUPAC(4aS,8aS)-4-oxido-3-thiophen-2-yl-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide
SMILESO=[N+]1C=C(c2cccs2)N([O-])[C@H]2CCCC[C@@H]21
InChIInChI=1S/C12H14N2O2S/c15-13-8-11(12-6-3-7-17-12)14(16)10-5-2-1-4-9(10)13/h3,6-10H,1-2,4-5H2/t9-,10-/m0/s1
InChIKeyZGCDLMGPGBBQBZ-UWVGGRQHSA-N
MW250.32 g/mol
LogP2.95
Rot. Bonds1

About (4aS,8aS)-4-oxido-3-thiophen-2-yl-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide

(4aS,8aS)-4-oxido-3-thiophen-2-yl-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide (PubChem CID 7472923) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is (4aS,8aS)-4-oxido-3-thiophen-2-yl-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide.

Molecular Properties

Compound Name(4aS,8aS)-4-oxido-3-thiophen-2-yl-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide
PubChem CID7472923
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name(4aS,8aS)-4-oxido-3-thiophen-2-yl-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide
SMILESO=[N+]1C=C(c2cccs2)N([O-])[C@H]2CCCC[C@@H]21
InChIInChI=1S/C12H14N2O2S/c15-13-8-11(12-6-3-7-17-12)14(16)10-5-2-1-4-9(10)13/h3,6-10H,1-2,4-5H2/t9-,10-/m0/s1
InChIKeyZGCDLMGPGBBQBZ-UWVGGRQHSA-N
XLogP2.95
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,2-Dimethyl-4-thiophen-2-yl-2H-imidazole 1,3-dioxide
CID 645337
2,3,5-Trimethyl-6-(2-thienyl)pyrazine 1,4-dioxide
CID 1600110
Quinoxaline, 5,6,7,8-tetrahydro-2-methyl-3-(2-thienyl)-, 1,4-dioxide
CID 661542
2-(2-Thienyl)-4a,5,6,7,8,8a-hexahydroquinoxaline 1,4-dioxide
CID 2966381
2-(2-Thienyl)quinoxaline-1,4-diol
CID 27184446
2-nitroso-N-propan-2-yl-N-(thiophen-2-ylmethyl)propan-1-amine
CID 90949522
3-nitro-1-(thiophen-2-ylmethyl)-2H-pyridin-2-amine
CID 152011152
(4aR,8aR)-4-oxido-3-thiophen-2-yl-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide
CID 7472920
(4aS,8aR)-4-oxido-3-thiophen-2-yl-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide
CID 7472921
(4aR,8aS)-4-oxido-3-thiophen-2-yl-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide
CID 7472922
(2S,5S)-1-methyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole
CID 10541695
1-Oxo-3-(thiophen-2-yl)-5,6,7,8-tetrahydroquinoxalin-1-ium-4(1H)-olate
CID 13177496

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4-oxido-3-thiophen-2-yl-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide?
The IUPAC name of (4aS,8aS)-4-oxido-3-thiophen-2-yl-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide (CID 7472923) is (4aS,8aS)-4-oxido-3-thiophen-2-yl-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide.
What is the SMILES notation for (4aS,8aS)-4-oxido-3-thiophen-2-yl-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide?
The canonical SMILES for (4aS,8aS)-4-oxido-3-thiophen-2-yl-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide is O=[N+]1C=C(c2cccs2)N([O-])[C@H]2CCCC[C@@H]21.
What is the InChIKey of (4aS,8aS)-4-oxido-3-thiophen-2-yl-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide?
The InChIKey is ZGCDLMGPGBBQBZ-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H14N2O2S/c15-13-8-11(12-6-3-7-17-12)14(16)10-5-2-1-4-9(10)13/h3,6-10H,1-2,4-5H2/t9-,10-/m0/s1.
What are the key properties of (4aS,8aS)-4-oxido-3-thiophen-2-yl-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide?
(4aS,8aS)-4-oxido-3-thiophen-2-yl-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide has a molecular weight of 250.32 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4-oxido-3-thiophen-2-yl-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide is sourced from PubChem (CID 7472923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).