5-phenyl-4a,5a,9a,9b-tetrahydrodibenzothiophen-5-ium

C18H17S+ — CID 59524660

IUPAC5-phenyl-4a,5a,9a,9b-tetrahydrodibenzothiophen-5-ium
SMILESC1=CC2C3C=CC=CC3[S+](c3ccccc3)C2C=C1
InChIInChI=1S/C18H17S/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19/h1-13,15-18H/q+1
InChIKeyLEZYLWWOCYLOKX-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.90
Rot. Bonds1

About 5-phenyl-4a,5a,9a,9b-tetrahydrodibenzothiophen-5-ium

5-phenyl-4a,5a,9a,9b-tetrahydrodibenzothiophen-5-ium (PubChem CID 59524660) has the molecular formula C18H17S+ and a molecular weight of 265.40 g/mol. Its IUPAC name is 5-phenyl-4a,5a,9a,9b-tetrahydrodibenzothiophen-5-ium.

Molecular Properties

Compound Name5-phenyl-4a,5a,9a,9b-tetrahydrodibenzothiophen-5-ium
PubChem CID59524660
Molecular FormulaC18H17S+
Molecular Weight265.40 g/mol
Exact Mass265.10
IUPAC Name5-phenyl-4a,5a,9a,9b-tetrahydrodibenzothiophen-5-ium
SMILESC1=CC2C3C=CC=CC3[S+](c3ccccc3)C2C=C1
InChIInChI=1S/C18H17S/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19/h1-13,15-18H/q+1
InChIKeyLEZYLWWOCYLOKX-UHFFFAOYSA-N
XLogP3.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.90
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 5-phenyl-4a,5a,9a,9b-tetrahydrodibenzothiophen-5-ium?
The IUPAC name of 5-phenyl-4a,5a,9a,9b-tetrahydrodibenzothiophen-5-ium (CID 59524660) is 5-phenyl-4a,5a,9a,9b-tetrahydrodibenzothiophen-5-ium.
What is the SMILES notation for 5-phenyl-4a,5a,9a,9b-tetrahydrodibenzothiophen-5-ium?
The canonical SMILES for 5-phenyl-4a,5a,9a,9b-tetrahydrodibenzothiophen-5-ium is C1=CC2C3C=CC=CC3[S+](c3ccccc3)C2C=C1.
What is the InChIKey of 5-phenyl-4a,5a,9a,9b-tetrahydrodibenzothiophen-5-ium?
The InChIKey is LEZYLWWOCYLOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17S/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19/h1-13,15-18H/q+1.
What are the key properties of 5-phenyl-4a,5a,9a,9b-tetrahydrodibenzothiophen-5-ium?
5-phenyl-4a,5a,9a,9b-tetrahydrodibenzothiophen-5-ium has a molecular weight of 265.40 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-4a,5a,9a,9b-tetrahydrodibenzothiophen-5-ium is sourced from PubChem (CID 59524660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).