[(2S,3S)-2-(1,1-dioxothietan-3-yl)-1,1-dioxothietan-3-yl]-trimethylazanium

C9H18NO4S2+ — CID 95565798

IUPAC[(2S,3S)-2-(1,1-dioxothietan-3-yl)-1,1-dioxothietan-3-yl]-trimethylazanium
SMILESC[N+](C)(C)[C@H]1CS(=O)(=O)[C@H]1C1CS(=O)(=O)C1
InChIInChI=1S/C9H18NO4S2/c1-10(2,3)8-6-16(13,14)9(8)7-4-15(11,12)5-7/h7-9H,4-6H2,1-3H3/q+1/t8-,9-/m0/s1
InChIKeyLIGHKDVGBNXLBJ-IUCAKERBSA-N
MW268.38 g/mol
LogP-1.10
Rot. Bonds2

About [(2S,3S)-2-(1,1-dioxothietan-3-yl)-1,1-dioxothietan-3-yl]-trimethylazanium

[(2S,3S)-2-(1,1-dioxothietan-3-yl)-1,1-dioxothietan-3-yl]-trimethylazanium (PubChem CID 95565798) has the molecular formula C9H18NO4S2+ and a molecular weight of 268.38 g/mol. Its IUPAC name is [(2S,3S)-2-(1,1-dioxothietan-3-yl)-1,1-dioxothietan-3-yl]-trimethylazanium.

Molecular Properties

Compound Name[(2S,3S)-2-(1,1-dioxothietan-3-yl)-1,1-dioxothietan-3-yl]-trimethylazanium
PubChem CID95565798
Molecular FormulaC9H18NO4S2+
Molecular Weight268.38 g/mol
Exact Mass268.07
IUPAC Name[(2S,3S)-2-(1,1-dioxothietan-3-yl)-1,1-dioxothietan-3-yl]-trimethylazanium
SMILESC[N+](C)(C)[C@H]1CS(=O)(=O)[C@H]1C1CS(=O)(=O)C1
InChIInChI=1S/C9H18NO4S2/c1-10(2,3)8-6-16(13,14)9(8)7-4-15(11,12)5-7/h7-9H,4-6H2,1-3H3/q+1/t8-,9-/m0/s1
InChIKeyLIGHKDVGBNXLBJ-IUCAKERBSA-N
XLogP-1.10
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 5-1.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(1R,5S)-3λ6-thiabicyclo[3.1.0]hexane 3,3-dioxide
CID 11116105
(3S,4S)-1,1-dioxothiolane-3,4-diol
CID 7059048
[(3S,4S)-4-azaniumyl-1,1-dioxothiolan-3-yl]azanium dichloride
CID 21206173
(3S,4R)-4-amino-1,1-dioxothiolan-3-ol
CID 1380000
9-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-7-ol
CID 115032119
[(1R,2S)-2-hydroxycyclopropyl]-trimethylazanium iodide
CID 156904607
(1,1-dioxothiolan-3-yl)-trimethylazanium;methanesulfinate
CID 45148607
4-methyl-1,3-dithiolane 1,1,3,3-tetraoxide
CID 54222403
[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-methylazanium
CID 7059078
1-tert-butyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole 5,5-dioxide
CID 118901664
4-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene 2,2-dioxide
CID 146652678
(1S,3R,7S,9R)-2,8-dioxa-5λ6,11λ6-dithiatricyclo[7.3.0.03,7]dodecane 5,5,11,11-tetraoxide
CID 11871441

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-(1,1-dioxothietan-3-yl)-1,1-dioxothietan-3-yl]-trimethylazanium?
The IUPAC name of [(2S,3S)-2-(1,1-dioxothietan-3-yl)-1,1-dioxothietan-3-yl]-trimethylazanium (CID 95565798) is [(2S,3S)-2-(1,1-dioxothietan-3-yl)-1,1-dioxothietan-3-yl]-trimethylazanium.
What is the SMILES notation for [(2S,3S)-2-(1,1-dioxothietan-3-yl)-1,1-dioxothietan-3-yl]-trimethylazanium?
The canonical SMILES for [(2S,3S)-2-(1,1-dioxothietan-3-yl)-1,1-dioxothietan-3-yl]-trimethylazanium is C[N+](C)(C)[C@H]1CS(=O)(=O)[C@H]1C1CS(=O)(=O)C1.
What is the InChIKey of [(2S,3S)-2-(1,1-dioxothietan-3-yl)-1,1-dioxothietan-3-yl]-trimethylazanium?
The InChIKey is LIGHKDVGBNXLBJ-IUCAKERBSA-N. The full InChI is InChI=1S/C9H18NO4S2/c1-10(2,3)8-6-16(13,14)9(8)7-4-15(11,12)5-7/h7-9H,4-6H2,1-3H3/q+1/t8-,9-/m0/s1.
What are the key properties of [(2S,3S)-2-(1,1-dioxothietan-3-yl)-1,1-dioxothietan-3-yl]-trimethylazanium?
[(2S,3S)-2-(1,1-dioxothietan-3-yl)-1,1-dioxothietan-3-yl]-trimethylazanium has a molecular weight of 268.38 g/mol, XLogP of -1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-(1,1-dioxothietan-3-yl)-1,1-dioxothietan-3-yl]-trimethylazanium is sourced from PubChem (CID 95565798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).