2-[4-(5-methyldibenzothiophen-5-yl)phenyl]ethyloxidanium

C21H21OS+ — CID 147820430

IUPAC2-[4-(5-methyldibenzothiophen-5-yl)phenyl]ethyloxidanium
SMILESCS1(c2ccc(CC[OH2+])cc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C21H20OS/c1-23(17-12-10-16(11-13-17)14-15-22)20-8-4-2-6-18(20)19-7-3-5-9-21(19)23/h2-13,22H,14-15H2,1H3/p+1
InChIKeyHPDBMBFZJAHCGP-UHFFFAOYSA-O
MW321.47 g/mol
LogP4.85
Rot. Bonds3

About 2-[4-(5-methyldibenzothiophen-5-yl)phenyl]ethyloxidanium

2-[4-(5-methyldibenzothiophen-5-yl)phenyl]ethyloxidanium (PubChem CID 147820430) has the molecular formula C21H21OS+ and a molecular weight of 321.47 g/mol. Its IUPAC name is 2-[4-(5-methyldibenzothiophen-5-yl)phenyl]ethyloxidanium.

Molecular Properties

Compound Name2-[4-(5-methyldibenzothiophen-5-yl)phenyl]ethyloxidanium
PubChem CID147820430
Molecular FormulaC21H21OS+
Molecular Weight321.47 g/mol
Exact Mass321.13
IUPAC Name2-[4-(5-methyldibenzothiophen-5-yl)phenyl]ethyloxidanium
SMILESCS1(c2ccc(CC[OH2+])cc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C21H20OS/c1-23(17-12-10-16(11-13-17)14-15-22)20-8-4-2-6-18(20)19-7-3-5-9-21(19)23/h2-13,22H,14-15H2,1H3/p+1
InChIKeyHPDBMBFZJAHCGP-UHFFFAOYSA-O
XLogP4.85
TPSA22.90 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methyldibenzothiophen-5-yl)phenyl]ethyloxidanium?
The IUPAC name of 2-[4-(5-methyldibenzothiophen-5-yl)phenyl]ethyloxidanium (CID 147820430) is 2-[4-(5-methyldibenzothiophen-5-yl)phenyl]ethyloxidanium.
What is the SMILES notation for 2-[4-(5-methyldibenzothiophen-5-yl)phenyl]ethyloxidanium?
The canonical SMILES for 2-[4-(5-methyldibenzothiophen-5-yl)phenyl]ethyloxidanium is CS1(c2ccc(CC[OH2+])cc2)c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[4-(5-methyldibenzothiophen-5-yl)phenyl]ethyloxidanium?
The InChIKey is HPDBMBFZJAHCGP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20OS/c1-23(17-12-10-16(11-13-17)14-15-22)20-8-4-2-6-18(20)19-7-3-5-9-21(19)23/h2-13,22H,14-15H2,1H3/p+1.
What are the key properties of 2-[4-(5-methyldibenzothiophen-5-yl)phenyl]ethyloxidanium?
2-[4-(5-methyldibenzothiophen-5-yl)phenyl]ethyloxidanium has a molecular weight of 321.47 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methyldibenzothiophen-5-yl)phenyl]ethyloxidanium is sourced from PubChem (CID 147820430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).