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

C10H19N2O4S+ — CID 123855526

IUPAC[[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-(ethylamino)methylidene]-methylideneazanium
SMILESC=[N+]=C(NCC)SC1CC(O)C(O)C(CO)O1
InChIInChI=1S/C10H18N2O4S/c1-3-12-10(11-2)17-8-4-6(14)9(15)7(5-13)16-8/h6-9,13-15H,2-5H2,1H3/p+1
InChIKeyXTPKEITWVCBBRU-UHFFFAOYSA-O
MW263.34 g/mol
LogP-1.72
Rot. Bonds3

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

[[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-(ethylamino)methylidene]-methylideneazanium (PubChem CID 123855526) has the molecular formula C10H19N2O4S+ and a molecular weight of 263.34 g/mol. Its IUPAC name is [[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-(ethylamino)methylidene]-methylideneazanium.

Molecular Properties

Compound Name[[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-(ethylamino)methylidene]-methylideneazanium
PubChem CID123855526
Molecular FormulaC10H19N2O4S+
Molecular Weight263.34 g/mol
Exact Mass263.11
IUPAC Name[[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-(ethylamino)methylidene]-methylideneazanium
SMILESC=[N+]=C(NCC)SC1CC(O)C(O)C(CO)O1
InChIInChI=1S/C10H18N2O4S/c1-3-12-10(11-2)17-8-4-6(14)9(15)7(5-13)16-8/h6-9,13-15H,2-5H2,1H3/p+1
InChIKeyXTPKEITWVCBBRU-UHFFFAOYSA-O
XLogP-1.72
TPSA96.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 5-1.72
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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Frequently Asked Questions

What is the IUPAC name of [[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-(ethylamino)methylidene]-methylideneazanium?
The IUPAC name of [[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-(ethylamino)methylidene]-methylideneazanium (CID 123855526) is [[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-(ethylamino)methylidene]-methylideneazanium.
What is the SMILES notation for [[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-(ethylamino)methylidene]-methylideneazanium?
The canonical SMILES for [[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-(ethylamino)methylidene]-methylideneazanium is C=[N+]=C(NCC)SC1CC(O)C(O)C(CO)O1.
What is the InChIKey of [[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-(ethylamino)methylidene]-methylideneazanium?
The InChIKey is XTPKEITWVCBBRU-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H18N2O4S/c1-3-12-10(11-2)17-8-4-6(14)9(15)7(5-13)16-8/h6-9,13-15H,2-5H2,1H3/p+1.
What are the key properties of [[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-(ethylamino)methylidene]-methylideneazanium?
[[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-(ethylamino)methylidene]-methylideneazanium has a molecular weight of 263.34 g/mol, XLogP of -1.72, 3 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-(ethylamino)methylidene]-methylideneazanium is sourced from PubChem (CID 123855526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).