thianthrene-1,2,7,8-tetrol

C12H8O4S2 — CID 139607644

IUPACthianthrene-1,2,7,8-tetrol
SMILESOc1cc2c(cc1O)Sc1c(ccc(O)c1O)S2
InChIInChI=1S/C12H8O4S2/c13-5-1-2-8-12(11(5)16)18-10-4-7(15)6(14)3-9(10)17-8/h1-4,13-16H
InChIKeyOKMCECQJXMUNTA-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.12
Rot. Bonds

About thianthrene-1,2,7,8-tetrol

thianthrene-1,2,7,8-tetrol (PubChem CID 139607644) has the molecular formula C12H8O4S2 and a molecular weight of 280.33 g/mol. Its IUPAC name is thianthrene-1,2,7,8-tetrol.

Molecular Properties

Compound Namethianthrene-1,2,7,8-tetrol
PubChem CID139607644
Molecular FormulaC12H8O4S2
Molecular Weight280.33 g/mol
Exact Mass279.99
IUPAC Namethianthrene-1,2,7,8-tetrol
SMILESOc1cc2c(cc1O)Sc1c(ccc(O)c1O)S2
InChIInChI=1S/C12H8O4S2/c13-5-1-2-8-12(11(5)16)18-10-4-7(15)6(14)3-9(10)17-8/h1-4,13-16H
InChIKeyOKMCECQJXMUNTA-UHFFFAOYSA-N
XLogP3.12
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 thianthrene-1,2,7,8-tetrol?
The IUPAC name of thianthrene-1,2,7,8-tetrol (CID 139607644) is thianthrene-1,2,7,8-tetrol.
What is the SMILES notation for thianthrene-1,2,7,8-tetrol?
The canonical SMILES for thianthrene-1,2,7,8-tetrol is Oc1cc2c(cc1O)Sc1c(ccc(O)c1O)S2.
What is the InChIKey of thianthrene-1,2,7,8-tetrol?
The InChIKey is OKMCECQJXMUNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O4S2/c13-5-1-2-8-12(11(5)16)18-10-4-7(15)6(14)3-9(10)17-8/h1-4,13-16H.
What are the key properties of thianthrene-1,2,7,8-tetrol?
thianthrene-1,2,7,8-tetrol has a molecular weight of 280.33 g/mol, XLogP of 3.12, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for thianthrene-1,2,7,8-tetrol is sourced from PubChem (CID 139607644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).