2-(6,7-dihydroxy-[1,3]dithiolo[4,5-b][1,4]benzodithiin-2-ylidene)-[1,3]dithiolo[4,5-b][1,4]benzodithiine-6,7-diol

C18H8O4S8 — CID 101124951

IUPAC2-(6,7-dihydroxy-[1,3]dithiolo[4,5-b][1,4]benzodithiin-2-ylidene)-[1,3]dithiolo[4,5-b][1,4]benzodithiine-6,7-diol
SMILESOc1cc2c(cc1O)SC1=C(SC(=C3SC4=C(S3)Sc3cc(O)c(O)cc3S4)S1)S2
InChIInChI=1S/C18H8O4S8/c19-5-1-9-10(2-6(5)20)24-14-13(23-9)27-17(28-14)18-29-15-16(30-18)26-12-4-8(22)7(21)3-11(12)25-15/h1-4,19-22H
InChIKeyFJXIITOJMKMCNM-UHFFFAOYSA-N
MW544.79 g/mol
LogP7.94
Rot. Bonds

About 2-(6,7-dihydroxy-[1,3]dithiolo[4,5-b][1,4]benzodithiin-2-ylidene)-[1,3]dithiolo[4,5-b][1,4]benzodithiine-6,7-diol

2-(6,7-dihydroxy-[1,3]dithiolo[4,5-b][1,4]benzodithiin-2-ylidene)-[1,3]dithiolo[4,5-b][1,4]benzodithiine-6,7-diol (PubChem CID 101124951) has the molecular formula C18H8O4S8 and a molecular weight of 544.79 g/mol. Its IUPAC name is 2-(6,7-dihydroxy-[1,3]dithiolo[4,5-b][1,4]benzodithiin-2-ylidene)-[1,3]dithiolo[4,5-b][1,4]benzodithiine-6,7-diol.

Molecular Properties

Compound Name2-(6,7-dihydroxy-[1,3]dithiolo[4,5-b][1,4]benzodithiin-2-ylidene)-[1,3]dithiolo[4,5-b][1,4]benzodithiine-6,7-diol
PubChem CID101124951
Molecular FormulaC18H8O4S8
Molecular Weight544.79 g/mol
Exact Mass543.82
IUPAC Name2-(6,7-dihydroxy-[1,3]dithiolo[4,5-b][1,4]benzodithiin-2-ylidene)-[1,3]dithiolo[4,5-b][1,4]benzodithiine-6,7-diol
SMILESOc1cc2c(cc1O)SC1=C(SC(=C3SC4=C(S3)Sc3cc(O)c(O)cc3S4)S1)S2
InChIInChI=1S/C18H8O4S8/c19-5-1-9-10(2-6(5)20)24-14-13(23-9)27-17(28-14)18-29-15-16(30-18)26-12-4-8(22)7(21)3-11(12)25-15/h1-4,19-22H
InChIKeyFJXIITOJMKMCNM-UHFFFAOYSA-N
XLogP7.94
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500544.79
LogP ≤ 57.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydroxy-[1,3]dithiolo[4,5-b][1,4]benzodithiin-2-ylidene)-[1,3]dithiolo[4,5-b][1,4]benzodithiine-6,7-diol?
The IUPAC name of 2-(6,7-dihydroxy-[1,3]dithiolo[4,5-b][1,4]benzodithiin-2-ylidene)-[1,3]dithiolo[4,5-b][1,4]benzodithiine-6,7-diol (CID 101124951) is 2-(6,7-dihydroxy-[1,3]dithiolo[4,5-b][1,4]benzodithiin-2-ylidene)-[1,3]dithiolo[4,5-b][1,4]benzodithiine-6,7-diol.
What is the SMILES notation for 2-(6,7-dihydroxy-[1,3]dithiolo[4,5-b][1,4]benzodithiin-2-ylidene)-[1,3]dithiolo[4,5-b][1,4]benzodithiine-6,7-diol?
The canonical SMILES for 2-(6,7-dihydroxy-[1,3]dithiolo[4,5-b][1,4]benzodithiin-2-ylidene)-[1,3]dithiolo[4,5-b][1,4]benzodithiine-6,7-diol is Oc1cc2c(cc1O)SC1=C(SC(=C3SC4=C(S3)Sc3cc(O)c(O)cc3S4)S1)S2.
What is the InChIKey of 2-(6,7-dihydroxy-[1,3]dithiolo[4,5-b][1,4]benzodithiin-2-ylidene)-[1,3]dithiolo[4,5-b][1,4]benzodithiine-6,7-diol?
The InChIKey is FJXIITOJMKMCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8O4S8/c19-5-1-9-10(2-6(5)20)24-14-13(23-9)27-17(28-14)18-29-15-16(30-18)26-12-4-8(22)7(21)3-11(12)25-15/h1-4,19-22H.
What are the key properties of 2-(6,7-dihydroxy-[1,3]dithiolo[4,5-b][1,4]benzodithiin-2-ylidene)-[1,3]dithiolo[4,5-b][1,4]benzodithiine-6,7-diol?
2-(6,7-dihydroxy-[1,3]dithiolo[4,5-b][1,4]benzodithiin-2-ylidene)-[1,3]dithiolo[4,5-b][1,4]benzodithiine-6,7-diol has a molecular weight of 544.79 g/mol, XLogP of 7.94, 0 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydroxy-[1,3]dithiolo[4,5-b][1,4]benzodithiin-2-ylidene)-[1,3]dithiolo[4,5-b][1,4]benzodithiine-6,7-diol is sourced from PubChem (CID 101124951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).