[[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-(methylamino)methylidene]-methylideneazanium

C9H17N2O4S+ — CID 123949925

IUPAC[[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-(methylamino)methylidene]-methylideneazanium
SMILESC=[N+]=C(NC)SC1CC(O)C(O)C(CO)O1
InChIInChI=1S/C9H16N2O4S/c1-10-9(11-2)16-7-3-5(13)8(14)6(4-12)15-7/h5-8,12-14H,1,3-4H2,2H3/p+1
InChIKeyZELKNTFUPURXRR-UHFFFAOYSA-O
MW249.31 g/mol
LogP-2.11
Rot. Bonds2

About [[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-(methylamino)methylidene]-methylideneazanium

[[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-(methylamino)methylidene]-methylideneazanium (PubChem CID 123949925) has the molecular formula C9H17N2O4S+ and a molecular weight of 249.31 g/mol. Its IUPAC name is [[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-(methylamino)methylidene]-methylideneazanium.

Molecular Properties

Compound Name[[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-(methylamino)methylidene]-methylideneazanium
PubChem CID123949925
Molecular FormulaC9H17N2O4S+
Molecular Weight249.31 g/mol
Exact Mass249.09
IUPAC Name[[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-(methylamino)methylidene]-methylideneazanium
SMILESC=[N+]=C(NC)SC1CC(O)C(O)C(CO)O1
InChIInChI=1S/C9H16N2O4S/c1-10-9(11-2)16-7-3-5(13)8(14)6(4-12)15-7/h5-8,12-14H,1,3-4H2,2H3/p+1
InChIKeyZELKNTFUPURXRR-UHFFFAOYSA-O
XLogP-2.11
TPSA96.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 5-2.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-(ethylamino)methylidene]-methylideneazanium
CID 123855526
(3S,4S)-2-(hydroxymethyl)-6-methyloxane-3,4-diol
CID 89372248
[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] azetidine-1-carboximidothioate
CID 126708481
(5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 70641511
(2R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 7057906
(2R,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 148934060
[4,5-dihydroxy-6-[(3-hydroxypropylamino)methyl]oxan-2-yl] N,N'-dimethylcarbamimidothioate
CID 123563768
(3R,6R)-6-tert-butyl-2-(hydroxymethyl)oxane-3,4-diol
CID 58716425
2-(hydroxymethyl)-5-methylsulfanyloxolan-3-ol
CID 123221367
(2R,3S,5S)-5-(ethyldisulfanyl)-2-(hydroxymethyl)oxolan-3-ol
CID 102031500
3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid
CID 178103729
(2S,3R,4S,6R)-2-(hydroxymethyl)-6-(2-hydroxyphenyl)sulfanyloxane-3,4-diol
CID 67909044

Frequently Asked Questions

What is the IUPAC name of [[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-(methylamino)methylidene]-methylideneazanium?
The IUPAC name of [[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-(methylamino)methylidene]-methylideneazanium (CID 123949925) is [[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-(methylamino)methylidene]-methylideneazanium.
What is the SMILES notation for [[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-(methylamino)methylidene]-methylideneazanium?
The canonical SMILES for [[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-(methylamino)methylidene]-methylideneazanium is C=[N+]=C(NC)SC1CC(O)C(O)C(CO)O1.
What is the InChIKey of [[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-(methylamino)methylidene]-methylideneazanium?
The InChIKey is ZELKNTFUPURXRR-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H16N2O4S/c1-10-9(11-2)16-7-3-5(13)8(14)6(4-12)15-7/h5-8,12-14H,1,3-4H2,2H3/p+1.
What are the key properties of [[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-(methylamino)methylidene]-methylideneazanium?
[[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-(methylamino)methylidene]-methylideneazanium has a molecular weight of 249.31 g/mol, XLogP of -2.11, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-(methylamino)methylidene]-methylideneazanium is sourced from PubChem (CID 123949925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).