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

C19H19S2+ — CID 10916610

IUPAC5-(cyclohepten-1-yl)thianthren-5-ium
SMILESC1=C([S+]2c3ccccc3Sc3ccccc32)CCCCC1
InChIInChI=1S/C19H19S2/c1-2-4-10-15(9-3-1)21-18-13-7-5-11-16(18)20-17-12-6-8-14-19(17)21/h5-9,11-14H,1-4,10H2/q+1
InChIKeyGJJOIZFBLBCTKO-UHFFFAOYSA-N
MW311.50 g/mol
LogP6.04
Rot. Bonds1

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

5-(cyclohepten-1-yl)thianthren-5-ium (PubChem CID 10916610) has the molecular formula C19H19S2+ and a molecular weight of 311.50 g/mol. Its IUPAC name is 5-(cyclohepten-1-yl)thianthren-5-ium.

Molecular Properties

Compound Name5-(cyclohepten-1-yl)thianthren-5-ium
PubChem CID10916610
Molecular FormulaC19H19S2+
Molecular Weight311.50 g/mol
Exact Mass311.09
IUPAC Name5-(cyclohepten-1-yl)thianthren-5-ium
SMILESC1=C([S+]2c3ccccc3Sc3ccccc32)CCCCC1
InChIInChI=1S/C19H19S2/c1-2-4-10-15(9-3-1)21-18-13-7-5-11-16(18)20-17-12-6-8-14-19(17)21/h5-9,11-14H,1-4,10H2/q+1
InChIKeyGJJOIZFBLBCTKO-UHFFFAOYSA-N
XLogP6.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.50
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(cyclohepten-1-yl)thianthren-5-ium?
The IUPAC name of 5-(cyclohepten-1-yl)thianthren-5-ium (CID 10916610) is 5-(cyclohepten-1-yl)thianthren-5-ium.
What is the SMILES notation for 5-(cyclohepten-1-yl)thianthren-5-ium?
The canonical SMILES for 5-(cyclohepten-1-yl)thianthren-5-ium is C1=C([S+]2c3ccccc3Sc3ccccc32)CCCCC1.
What is the InChIKey of 5-(cyclohepten-1-yl)thianthren-5-ium?
The InChIKey is GJJOIZFBLBCTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19S2/c1-2-4-10-15(9-3-1)21-18-13-7-5-11-16(18)20-17-12-6-8-14-19(17)21/h5-9,11-14H,1-4,10H2/q+1.
What are the key properties of 5-(cyclohepten-1-yl)thianthren-5-ium?
5-(cyclohepten-1-yl)thianthren-5-ium has a molecular weight of 311.50 g/mol, XLogP of 6.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohepten-1-yl)thianthren-5-ium is sourced from PubChem (CID 10916610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).