[(2-methylthiiran-2-yl)-(2-pyridin-2-ylethoxy)methylidene]-sulfidooxidanium

C11H13NO2S2 — CID 170783168

IUPAC[(2-methylthiiran-2-yl)-(2-pyridin-2-ylethoxy)methylidene]-sulfidooxidanium
SMILESCC1(/C(OCCc2ccccn2)=[O+]\[S-])CS1
InChIInChI=1S/C11H13NO2S2/c1-11(8-16-11)10(14-15)13-7-5-9-4-2-3-6-12-9/h2-4,6H,5,7-8H2,1H3
InChIKeyRFBYYVXCAHXZJV-UHFFFAOYSA-N
MW255.36 g/mol
LogP1.67
Rot. Bonds4

About [(2-methylthiiran-2-yl)-(2-pyridin-2-ylethoxy)methylidene]-sulfidooxidanium

[(2-methylthiiran-2-yl)-(2-pyridin-2-ylethoxy)methylidene]-sulfidooxidanium (PubChem CID 170783168) has the molecular formula C11H13NO2S2 and a molecular weight of 255.36 g/mol. Its IUPAC name is [(2-methylthiiran-2-yl)-(2-pyridin-2-ylethoxy)methylidene]-sulfidooxidanium.

Molecular Properties

Compound Name[(2-methylthiiran-2-yl)-(2-pyridin-2-ylethoxy)methylidene]-sulfidooxidanium
PubChem CID170783168
Molecular FormulaC11H13NO2S2
Molecular Weight255.36 g/mol
Exact Mass255.04
IUPAC Name[(2-methylthiiran-2-yl)-(2-pyridin-2-ylethoxy)methylidene]-sulfidooxidanium
SMILESCC1(/C(OCCc2ccccn2)=[O+]\[S-])CS1
InChIInChI=1S/C11H13NO2S2/c1-11(8-16-11)10(14-15)13-7-5-9-4-2-3-6-12-9/h2-4,6H,5,7-8H2,1H3
InChIKeyRFBYYVXCAHXZJV-UHFFFAOYSA-N
XLogP1.67
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-pyridin-2-ylethoxymethanedithioate
CID 175683293
2-pyridin-2-ylethyl 2-sulfanylacetate
CID 71772265
5-methyl-2-(2-pyridin-2-ylethoxy)aniline
CID 22046369
3-pyridin-2-ylpropyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 11161308
2-pyridin-2-ylethyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 11174458
[5-bromo-3-methyl-2-(2-pyridin-2-ylethoxy)phenyl]methanol
CID 112620933
2-methoxy-4-(2-pyridin-2-ylethoxy)aniline
CID 63678212
2-[2-(ethoxymethoxy)ethyl]pyridine
CID 20729603
2-pyridin-2-ylethyl 2-aminobenzoate
CID 61323549
2-amino-5-(2-pyridin-2-ylethoxy)benzoic acid
CID 60988228
O-(2-pyridin-2-ylethyl) N-(2-methylphenyl)carbamothioate
CID 44560119
(2S)-4-pyridin-2-ylbutan-2-amine
CID 22831528

Frequently Asked Questions

What is the IUPAC name of [(2-methylthiiran-2-yl)-(2-pyridin-2-ylethoxy)methylidene]-sulfidooxidanium?
The IUPAC name of [(2-methylthiiran-2-yl)-(2-pyridin-2-ylethoxy)methylidene]-sulfidooxidanium (CID 170783168) is [(2-methylthiiran-2-yl)-(2-pyridin-2-ylethoxy)methylidene]-sulfidooxidanium.
What is the SMILES notation for [(2-methylthiiran-2-yl)-(2-pyridin-2-ylethoxy)methylidene]-sulfidooxidanium?
The canonical SMILES for [(2-methylthiiran-2-yl)-(2-pyridin-2-ylethoxy)methylidene]-sulfidooxidanium is CC1(/C(OCCc2ccccn2)=[O+]\[S-])CS1.
What is the InChIKey of [(2-methylthiiran-2-yl)-(2-pyridin-2-ylethoxy)methylidene]-sulfidooxidanium?
The InChIKey is RFBYYVXCAHXZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S2/c1-11(8-16-11)10(14-15)13-7-5-9-4-2-3-6-12-9/h2-4,6H,5,7-8H2,1H3.
What are the key properties of [(2-methylthiiran-2-yl)-(2-pyridin-2-ylethoxy)methylidene]-sulfidooxidanium?
[(2-methylthiiran-2-yl)-(2-pyridin-2-ylethoxy)methylidene]-sulfidooxidanium has a molecular weight of 255.36 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylthiiran-2-yl)-(2-pyridin-2-ylethoxy)methylidene]-sulfidooxidanium is sourced from PubChem (CID 170783168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).