5-(cyclohexen-1-yl)thianthren-5-ium

C18H17S2+ — CID 11101365

IUPAC5-(cyclohexen-1-yl)thianthren-5-ium
SMILESC1=C([S+]2c3ccccc3Sc3ccccc32)CCCC1
InChIInChI=1S/C18H17S2/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h4-8,10-13H,1-3,9H2/q+1
InChIKeyLTWTXBDYARGABD-UHFFFAOYSA-N
MW297.47 g/mol
LogP5.65
Rot. Bonds1

About 5-(cyclohexen-1-yl)thianthren-5-ium

5-(cyclohexen-1-yl)thianthren-5-ium (PubChem CID 11101365) has the molecular formula C18H17S2+ and a molecular weight of 297.47 g/mol. Its IUPAC name is 5-(cyclohexen-1-yl)thianthren-5-ium.

Molecular Properties

Compound Name5-(cyclohexen-1-yl)thianthren-5-ium
PubChem CID11101365
Molecular FormulaC18H17S2+
Molecular Weight297.47 g/mol
Exact Mass297.08
IUPAC Name5-(cyclohexen-1-yl)thianthren-5-ium
SMILESC1=C([S+]2c3ccccc3Sc3ccccc32)CCCC1
InChIInChI=1S/C18H17S2/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h4-8,10-13H,1-3,9H2/q+1
InChIKeyLTWTXBDYARGABD-UHFFFAOYSA-N
XLogP5.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.47
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-(cyclohexen-1-yl)thianthren-5-ium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexen-1-yl)thianthren-5-ium?
The IUPAC name of 5-(cyclohexen-1-yl)thianthren-5-ium (CID 11101365) is 5-(cyclohexen-1-yl)thianthren-5-ium.
What is the SMILES notation for 5-(cyclohexen-1-yl)thianthren-5-ium?
The canonical SMILES for 5-(cyclohexen-1-yl)thianthren-5-ium is C1=C([S+]2c3ccccc3Sc3ccccc32)CCCC1.
What is the InChIKey of 5-(cyclohexen-1-yl)thianthren-5-ium?
The InChIKey is LTWTXBDYARGABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17S2/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h4-8,10-13H,1-3,9H2/q+1.
What are the key properties of 5-(cyclohexen-1-yl)thianthren-5-ium?
5-(cyclohexen-1-yl)thianthren-5-ium has a molecular weight of 297.47 g/mol, XLogP of 5.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexen-1-yl)thianthren-5-ium is sourced from PubChem (CID 11101365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).