[dihydroxy(oxo)-λ6-sulfanylidene]-[2-(methylamino)ethyl]sulfanium

C3H10NO3S2+ — CID 172830132

IUPAC[dihydroxy(oxo)-λ6-sulfanylidene]-[2-(methylamino)ethyl]sulfanium
SMILESCNCC[S+]=S(=O)(O)O
InChIInChI=1S/C3H9NO3S2/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H-,5,6,7)/p+1
InChIKeyXOMLBBSDRANFDW-UHFFFAOYSA-O
MW172.25 g/mol
LogP-0.57
Rot. Bonds3

About [dihydroxy(oxo)-λ6-sulfanylidene]-[2-(methylamino)ethyl]sulfanium

[dihydroxy(oxo)-λ6-sulfanylidene]-[2-(methylamino)ethyl]sulfanium (PubChem CID 172830132) has the molecular formula C3H10NO3S2+ and a molecular weight of 172.25 g/mol. Its IUPAC name is [dihydroxy(oxo)-λ6-sulfanylidene]-[2-(methylamino)ethyl]sulfanium.

Molecular Properties

Compound Name[dihydroxy(oxo)-λ6-sulfanylidene]-[2-(methylamino)ethyl]sulfanium
PubChem CID172830132
Molecular FormulaC3H10NO3S2+
Molecular Weight172.25 g/mol
Exact Mass172.01
IUPAC Name[dihydroxy(oxo)-λ6-sulfanylidene]-[2-(methylamino)ethyl]sulfanium
SMILESCNCC[S+]=S(=O)(O)O
InChIInChI=1S/C3H9NO3S2/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H-,5,6,7)/p+1
InChIKeyXOMLBBSDRANFDW-UHFFFAOYSA-O
XLogP-0.57
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [dihydroxy(oxo)-λ6-sulfanylidene]-[2-(methylamino)ethyl]sulfanium?
The IUPAC name of [dihydroxy(oxo)-λ6-sulfanylidene]-[2-(methylamino)ethyl]sulfanium (CID 172830132) is [dihydroxy(oxo)-λ6-sulfanylidene]-[2-(methylamino)ethyl]sulfanium.
What is the SMILES notation for [dihydroxy(oxo)-λ6-sulfanylidene]-[2-(methylamino)ethyl]sulfanium?
The canonical SMILES for [dihydroxy(oxo)-λ6-sulfanylidene]-[2-(methylamino)ethyl]sulfanium is CNCC[S+]=S(=O)(O)O.
What is the InChIKey of [dihydroxy(oxo)-λ6-sulfanylidene]-[2-(methylamino)ethyl]sulfanium?
The InChIKey is XOMLBBSDRANFDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H9NO3S2/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H-,5,6,7)/p+1.
What are the key properties of [dihydroxy(oxo)-λ6-sulfanylidene]-[2-(methylamino)ethyl]sulfanium?
[dihydroxy(oxo)-λ6-sulfanylidene]-[2-(methylamino)ethyl]sulfanium has a molecular weight of 172.25 g/mol, XLogP of -0.57, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [dihydroxy(oxo)-λ6-sulfanylidene]-[2-(methylamino)ethyl]sulfanium is sourced from PubChem (CID 172830132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).