diethoxy-[ethoxy-[(1-oxophenalen-2-yl)methoxy]methyl]sulfanium

C21H25O5S+ — CID 142428092

IUPACdiethoxy-[ethoxy-[(1-oxophenalen-2-yl)methoxy]methyl]sulfanium
SMILESCCOC(OCC1=Cc2cccc3cccc(c23)C1=O)[S+](OCC)OCC
InChIInChI=1S/C21H25O5S/c1-4-23-21(27(25-5-2)26-6-3)24-14-17-13-16-11-7-9-15-10-8-12-18(19(15)16)20(17)22/h7-13,21H,4-6,14H2,1-3H3/q+1
InChIKeyXRIFGLCSMPEQDC-UHFFFAOYSA-N
MW389.49 g/mol
LogP4.28
Rot. Bonds10

About diethoxy-[ethoxy-[(1-oxophenalen-2-yl)methoxy]methyl]sulfanium

diethoxy-[ethoxy-[(1-oxophenalen-2-yl)methoxy]methyl]sulfanium (PubChem CID 142428092) has the molecular formula C21H25O5S+ and a molecular weight of 389.49 g/mol. Its IUPAC name is diethoxy-[ethoxy-[(1-oxophenalen-2-yl)methoxy]methyl]sulfanium.

Molecular Properties

Compound Namediethoxy-[ethoxy-[(1-oxophenalen-2-yl)methoxy]methyl]sulfanium
PubChem CID142428092
Molecular FormulaC21H25O5S+
Molecular Weight389.49 g/mol
Exact Mass389.14
IUPAC Namediethoxy-[ethoxy-[(1-oxophenalen-2-yl)methoxy]methyl]sulfanium
SMILESCCOC(OCC1=Cc2cccc3cccc(c23)C1=O)[S+](OCC)OCC
InChIInChI=1S/C21H25O5S/c1-4-23-21(27(25-5-2)26-6-3)24-14-17-13-16-11-7-9-15-10-8-12-18(19(15)16)20(17)22/h7-13,21H,4-6,14H2,1-3H3/q+1
InChIKeyXRIFGLCSMPEQDC-UHFFFAOYSA-N
XLogP4.28
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze diethoxy-[ethoxy-[(1-oxophenalen-2-yl)methoxy]methyl]sulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(pent-4-enoxymethyl)phenalen-1-one
CID 142428102
2-[2,2-bis(prop-2-enoxymethyl)butoxymethyl]phenalen-1-one
CID 142428073
2-[[4-(hydroxymethyl)phenoxy]methyl]phenalen-1-one
CID 142428167
methyl-[(1-oxophenalen-2-yl)methyl]-dipropylazanium chloride
CID 169427324
bis(2-hydroxyethyl)-[(1-oxophenalen-2-yl)methyl]azanium
CID 140633638
2-aminophenalen-1-one
CID 13013288
2-methylphenalen-1-one
CID 15695099
2-[2-[bis(2-aminoethyl)amino]ethyl]phenalen-1-one
CID 146497622
2-(piperazine-1,4-diium-1-ylmethyl)phenalen-1-one
CID 140633643
chloromethane;2-[[4-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]phenalen-1-one
CID 142428100
dimethyl-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium;ethane
CID 142428134
1-methylsulfanylacenaphthylene
CID 10910498

Frequently Asked Questions

What is the IUPAC name of diethoxy-[ethoxy-[(1-oxophenalen-2-yl)methoxy]methyl]sulfanium?
The IUPAC name of diethoxy-[ethoxy-[(1-oxophenalen-2-yl)methoxy]methyl]sulfanium (CID 142428092) is diethoxy-[ethoxy-[(1-oxophenalen-2-yl)methoxy]methyl]sulfanium.
What is the SMILES notation for diethoxy-[ethoxy-[(1-oxophenalen-2-yl)methoxy]methyl]sulfanium?
The canonical SMILES for diethoxy-[ethoxy-[(1-oxophenalen-2-yl)methoxy]methyl]sulfanium is CCOC(OCC1=Cc2cccc3cccc(c23)C1=O)[S+](OCC)OCC.
What is the InChIKey of diethoxy-[ethoxy-[(1-oxophenalen-2-yl)methoxy]methyl]sulfanium?
The InChIKey is XRIFGLCSMPEQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25O5S/c1-4-23-21(27(25-5-2)26-6-3)24-14-17-13-16-11-7-9-15-10-8-12-18(19(15)16)20(17)22/h7-13,21H,4-6,14H2,1-3H3/q+1.
What are the key properties of diethoxy-[ethoxy-[(1-oxophenalen-2-yl)methoxy]methyl]sulfanium?
diethoxy-[ethoxy-[(1-oxophenalen-2-yl)methoxy]methyl]sulfanium has a molecular weight of 389.49 g/mol, XLogP of 4.28, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxy-[ethoxy-[(1-oxophenalen-2-yl)methoxy]methyl]sulfanium is sourced from PubChem (CID 142428092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).