3,4,5-triphenyldithiol-1-ium

C21H15S2+ — CID 56696812

IUPAC3,4,5-triphenyldithiol-1-ium
SMILESc1ccc(-c2s[s+]c(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C21H15S2/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)22-23-21(19)18-14-8-3-9-15-18/h1-15H/q+1
InChIKeyPVQQIIQXAPTHRZ-UHFFFAOYSA-N
MW331.49 g/mol
LogP7.09
Rot. Bonds3

About 3,4,5-triphenyldithiol-1-ium

3,4,5-triphenyldithiol-1-ium (PubChem CID 56696812) has the molecular formula C21H15S2+ and a molecular weight of 331.49 g/mol. Its IUPAC name is 3,4,5-triphenyldithiol-1-ium.

Molecular Properties

Compound Name3,4,5-triphenyldithiol-1-ium
PubChem CID56696812
Molecular FormulaC21H15S2+
Molecular Weight331.49 g/mol
Exact Mass331.06
IUPAC Name3,4,5-triphenyldithiol-1-ium
SMILESc1ccc(-c2s[s+]c(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C21H15S2/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)22-23-21(19)18-14-8-3-9-15-18/h1-15H/q+1
InChIKeyPVQQIIQXAPTHRZ-UHFFFAOYSA-N
XLogP7.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.49
LogP ≤ 57.09
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-triphenyldithiol-1-ium?
The IUPAC name of 3,4,5-triphenyldithiol-1-ium (CID 56696812) is 3,4,5-triphenyldithiol-1-ium.
What is the SMILES notation for 3,4,5-triphenyldithiol-1-ium?
The canonical SMILES for 3,4,5-triphenyldithiol-1-ium is c1ccc(-c2s[s+]c(-c3ccccc3)c2-c2ccccc2)cc1.
What is the InChIKey of 3,4,5-triphenyldithiol-1-ium?
The InChIKey is PVQQIIQXAPTHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15S2/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)22-23-21(19)18-14-8-3-9-15-18/h1-15H/q+1.
What are the key properties of 3,4,5-triphenyldithiol-1-ium?
3,4,5-triphenyldithiol-1-ium has a molecular weight of 331.49 g/mol, XLogP of 7.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triphenyldithiol-1-ium is sourced from PubChem (CID 56696812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).