8-(1,2,3,5-dithiadiazol-1-ium-4-yl)tetracen-2-ol

C19H11N2OS2+ — CID 136901645

IUPAC8-(1,2,3,5-dithiadiazol-1-ium-4-yl)tetracen-2-ol
SMILESOc1ccc2cc3cc4cc(-c5ns[s+]n5)ccc4cc3cc2c1
InChIInChI=1S/C19H10N2OS2/c22-18-4-3-12-6-15-8-14-7-13(19-20-23-24-21-19)2-1-11(14)5-16(15)9-17(12)10-18/h1-10H/p+1
InChIKeyFYFZUIKHLIMEEQ-UHFFFAOYSA-O
MW347.44 g/mol
LogP5.71
Rot. Bonds1

About 8-(1,2,3,5-dithiadiazol-1-ium-4-yl)tetracen-2-ol

8-(1,2,3,5-dithiadiazol-1-ium-4-yl)tetracen-2-ol (PubChem CID 136901645) has the molecular formula C19H11N2OS2+ and a molecular weight of 347.44 g/mol. Its IUPAC name is 8-(1,2,3,5-dithiadiazol-1-ium-4-yl)tetracen-2-ol.

Molecular Properties

Compound Name8-(1,2,3,5-dithiadiazol-1-ium-4-yl)tetracen-2-ol
PubChem CID136901645
Molecular FormulaC19H11N2OS2+
Molecular Weight347.44 g/mol
Exact Mass347.03
IUPAC Name8-(1,2,3,5-dithiadiazol-1-ium-4-yl)tetracen-2-ol
SMILESOc1ccc2cc3cc4cc(-c5ns[s+]n5)ccc4cc3cc2c1
InChIInChI=1S/C19H10N2OS2/c22-18-4-3-12-6-15-8-14-7-13(19-20-23-24-21-19)2-1-11(14)5-16(15)9-17(12)10-18/h1-10H/p+1
InChIKeyFYFZUIKHLIMEEQ-UHFFFAOYSA-O
XLogP5.71
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.44
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(1,2,3,5-dithiadiazol-1-ium-4-yl)tetracen-2-ol?
The IUPAC name of 8-(1,2,3,5-dithiadiazol-1-ium-4-yl)tetracen-2-ol (CID 136901645) is 8-(1,2,3,5-dithiadiazol-1-ium-4-yl)tetracen-2-ol.
What is the SMILES notation for 8-(1,2,3,5-dithiadiazol-1-ium-4-yl)tetracen-2-ol?
The canonical SMILES for 8-(1,2,3,5-dithiadiazol-1-ium-4-yl)tetracen-2-ol is Oc1ccc2cc3cc4cc(-c5ns[s+]n5)ccc4cc3cc2c1.
What is the InChIKey of 8-(1,2,3,5-dithiadiazol-1-ium-4-yl)tetracen-2-ol?
The InChIKey is FYFZUIKHLIMEEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H10N2OS2/c22-18-4-3-12-6-15-8-14-7-13(19-20-23-24-21-19)2-1-11(14)5-16(15)9-17(12)10-18/h1-10H/p+1.
What are the key properties of 8-(1,2,3,5-dithiadiazol-1-ium-4-yl)tetracen-2-ol?
8-(1,2,3,5-dithiadiazol-1-ium-4-yl)tetracen-2-ol has a molecular weight of 347.44 g/mol, XLogP of 5.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,2,3,5-dithiadiazol-1-ium-4-yl)tetracen-2-ol is sourced from PubChem (CID 136901645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).