2-(5,8-dihydroxy-[1,3]dithiolo[4,5-b][1,4]benzodithiin-2-ylidene)-[1,3]dithiolo[4,5-b][1,4]benzodithiine-5,8-diol

C18H8O4S8 — CID 10697808

IUPAC2-(5,8-dihydroxy-[1,3]dithiolo[4,5-b][1,4]benzodithiin-2-ylidene)-[1,3]dithiolo[4,5-b][1,4]benzodithiine-5,8-diol
SMILESOc1ccc(O)c2c1SC1=C(SC(=C3SC4=C(S3)Sc3c(O)ccc(O)c3S4)S1)S2
InChIInChI=1S/C18H8O4S8/c19-5-1-2-6(20)10-9(5)23-13-14(24-10)28-17(27-13)18-29-15-16(30-18)26-12-8(22)4-3-7(21)11(12)25-15/h1-4,19-22H
InChIKeyAPDZUAHJLYTUGW-UHFFFAOYSA-N
MW544.79 g/mol
LogP7.94
Rot. Bonds

About 2-(5,8-dihydroxy-[1,3]dithiolo[4,5-b][1,4]benzodithiin-2-ylidene)-[1,3]dithiolo[4,5-b][1,4]benzodithiine-5,8-diol

2-(5,8-dihydroxy-[1,3]dithiolo[4,5-b][1,4]benzodithiin-2-ylidene)-[1,3]dithiolo[4,5-b][1,4]benzodithiine-5,8-diol (PubChem CID 10697808) has the molecular formula C18H8O4S8 and a molecular weight of 544.79 g/mol. Its IUPAC name is 2-(5,8-dihydroxy-[1,3]dithiolo[4,5-b][1,4]benzodithiin-2-ylidene)-[1,3]dithiolo[4,5-b][1,4]benzodithiine-5,8-diol.

Molecular Properties

Compound Name2-(5,8-dihydroxy-[1,3]dithiolo[4,5-b][1,4]benzodithiin-2-ylidene)-[1,3]dithiolo[4,5-b][1,4]benzodithiine-5,8-diol
PubChem CID10697808
Molecular FormulaC18H8O4S8
Molecular Weight544.79 g/mol
Exact Mass543.82
IUPAC Name2-(5,8-dihydroxy-[1,3]dithiolo[4,5-b][1,4]benzodithiin-2-ylidene)-[1,3]dithiolo[4,5-b][1,4]benzodithiine-5,8-diol
SMILESOc1ccc(O)c2c1SC1=C(SC(=C3SC4=C(S3)Sc3c(O)ccc(O)c3S4)S1)S2
InChIInChI=1S/C18H8O4S8/c19-5-1-2-6(20)10-9(5)23-13-14(24-10)28-17(27-13)18-29-15-16(30-18)26-12-8(22)4-3-7(21)11(12)25-15/h1-4,19-22H
InChIKeyAPDZUAHJLYTUGW-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': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5,8-dihydroxy-[1,3]dithiolo[4,5-b][1,4]benzodithiin-2-ylidene)-[1,3]dithiolo[4,5-b][1,4]benzodithiine-5,8-diol?
The IUPAC name of 2-(5,8-dihydroxy-[1,3]dithiolo[4,5-b][1,4]benzodithiin-2-ylidene)-[1,3]dithiolo[4,5-b][1,4]benzodithiine-5,8-diol (CID 10697808) is 2-(5,8-dihydroxy-[1,3]dithiolo[4,5-b][1,4]benzodithiin-2-ylidene)-[1,3]dithiolo[4,5-b][1,4]benzodithiine-5,8-diol.
What is the SMILES notation for 2-(5,8-dihydroxy-[1,3]dithiolo[4,5-b][1,4]benzodithiin-2-ylidene)-[1,3]dithiolo[4,5-b][1,4]benzodithiine-5,8-diol?
The canonical SMILES for 2-(5,8-dihydroxy-[1,3]dithiolo[4,5-b][1,4]benzodithiin-2-ylidene)-[1,3]dithiolo[4,5-b][1,4]benzodithiine-5,8-diol is Oc1ccc(O)c2c1SC1=C(SC(=C3SC4=C(S3)Sc3c(O)ccc(O)c3S4)S1)S2.
What is the InChIKey of 2-(5,8-dihydroxy-[1,3]dithiolo[4,5-b][1,4]benzodithiin-2-ylidene)-[1,3]dithiolo[4,5-b][1,4]benzodithiine-5,8-diol?
The InChIKey is APDZUAHJLYTUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8O4S8/c19-5-1-2-6(20)10-9(5)23-13-14(24-10)28-17(27-13)18-29-15-16(30-18)26-12-8(22)4-3-7(21)11(12)25-15/h1-4,19-22H.
What are the key properties of 2-(5,8-dihydroxy-[1,3]dithiolo[4,5-b][1,4]benzodithiin-2-ylidene)-[1,3]dithiolo[4,5-b][1,4]benzodithiine-5,8-diol?
2-(5,8-dihydroxy-[1,3]dithiolo[4,5-b][1,4]benzodithiin-2-ylidene)-[1,3]dithiolo[4,5-b][1,4]benzodithiine-5,8-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-(5,8-dihydroxy-[1,3]dithiolo[4,5-b][1,4]benzodithiin-2-ylidene)-[1,3]dithiolo[4,5-b][1,4]benzodithiine-5,8-diol is sourced from PubChem (CID 10697808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).