CID 70679331

C12H8O2S6+ — CID 70679331

IUPAC—
SMILESOc1cc2c(cc1O)S[C](c1sc3c([s+]1)SCCS3)S2
InChIInChI=1S/C12H7O2S6/c13-5-3-7-8(4-6(5)14)18-11(17-7)12-19-9-10(20-12)16-2-1-15-9/h3-4H,1-2H2,(H-,13,14)/p+1
InChIKeyZUWRXLLRODEXOG-UHFFFAOYSA-O
MW376.60 g/mol
LogP5.44
Rot. Bonds1

About CID 70679331

CID 70679331 (PubChem CID 70679331) has the molecular formula C12H8O2S6+ and a molecular weight of 376.60 g/mol.

Molecular Properties

Compound NameCID 70679331
PubChem CID70679331
Molecular FormulaC12H8O2S6+
Molecular Weight376.60 g/mol
Exact Mass375.88
IUPAC Name—
SMILESOc1cc2c(cc1O)S[C](c1sc3c([s+]1)SCCS3)S2
InChIInChI=1S/C12H7O2S6/c13-5-3-7-8(4-6(5)14)18-11(17-7)12-19-9-10(20-12)16-2-1-15-9/h3-4H,1-2H2,(H-,13,14)/p+1
InChIKeyZUWRXLLRODEXOG-UHFFFAOYSA-O
XLogP5.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.60
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 70679331?
The IUPAC name of CID 70679331 (CID 70679331) is not available.
What is the SMILES notation for CID 70679331?
The canonical SMILES for CID 70679331 is Oc1cc2c(cc1O)S[C](c1sc3c([s+]1)SCCS3)S2.
What is the InChIKey of CID 70679331?
The InChIKey is ZUWRXLLRODEXOG-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H7O2S6/c13-5-3-7-8(4-6(5)14)18-11(17-7)12-19-9-10(20-12)16-2-1-15-9/h3-4H,1-2H2,(H-,13,14)/p+1.
What are the key properties of CID 70679331?
CID 70679331 has a molecular weight of 376.60 g/mol, XLogP of 5.44, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70679331 is sourced from PubChem (CID 70679331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).