2-(3-thianthren-5-ium-5-ylphenyl)ethanol

C20H17OS2+ — CID 58939678

IUPAC2-(3-thianthren-5-ium-5-ylphenyl)ethanol
SMILESOCCc1cccc([S+]2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C20H17OS2/c21-13-12-15-6-5-7-16(14-15)23-19-10-3-1-8-17(19)22-18-9-2-4-11-20(18)23/h1-11,14,21H,12-13H2/q+1
InChIKeyNQXKQZMIADGALZ-UHFFFAOYSA-N
MW337.49 g/mol
LogP4.78
Rot. Bonds3

About 2-(3-thianthren-5-ium-5-ylphenyl)ethanol

2-(3-thianthren-5-ium-5-ylphenyl)ethanol (PubChem CID 58939678) has the molecular formula C20H17OS2+ and a molecular weight of 337.49 g/mol. Its IUPAC name is 2-(3-thianthren-5-ium-5-ylphenyl)ethanol.

Molecular Properties

Compound Name2-(3-thianthren-5-ium-5-ylphenyl)ethanol
PubChem CID58939678
Molecular FormulaC20H17OS2+
Molecular Weight337.49 g/mol
Exact Mass337.07
IUPAC Name2-(3-thianthren-5-ium-5-ylphenyl)ethanol
SMILESOCCc1cccc([S+]2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C20H17OS2/c21-13-12-15-6-5-7-16(14-15)23-19-10-3-1-8-17(19)22-18-9-2-4-11-20(18)23/h1-11,14,21H,12-13H2/q+1
InChIKeyNQXKQZMIADGALZ-UHFFFAOYSA-N
XLogP4.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3-thianthren-5-ium-5-ylphenyl)ethanol?
The IUPAC name of 2-(3-thianthren-5-ium-5-ylphenyl)ethanol (CID 58939678) is 2-(3-thianthren-5-ium-5-ylphenyl)ethanol.
What is the SMILES notation for 2-(3-thianthren-5-ium-5-ylphenyl)ethanol?
The canonical SMILES for 2-(3-thianthren-5-ium-5-ylphenyl)ethanol is OCCc1cccc([S+]2c3ccccc3Sc3ccccc32)c1.
What is the InChIKey of 2-(3-thianthren-5-ium-5-ylphenyl)ethanol?
The InChIKey is NQXKQZMIADGALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17OS2/c21-13-12-15-6-5-7-16(14-15)23-19-10-3-1-8-17(19)22-18-9-2-4-11-20(18)23/h1-11,14,21H,12-13H2/q+1.
What are the key properties of 2-(3-thianthren-5-ium-5-ylphenyl)ethanol?
2-(3-thianthren-5-ium-5-ylphenyl)ethanol has a molecular weight of 337.49 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-thianthren-5-ium-5-ylphenyl)ethanol is sourced from PubChem (CID 58939678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).