CID 70679332

C12H8O2S4Se2+ — CID 70679332

IUPAC—
SMILESOc1cc2c(cc1O)S[C](c1[se]c3c([se+]1)SCCS3)S2
InChIInChI=1S/C12H7O2S4Se2/c13-5-3-7-8(4-6(5)14)18-9(17-7)12-19-10-11(20-12)16-2-1-15-10/h3-4H,1-2H2,(H-,13,14)/p+1
InChIKeyBXOFIUVZAJMXKN-UHFFFAOYSA-O
MW470.38 g/mol
LogP3.43
Rot. Bonds1

About CID 70679332

CID 70679332 (PubChem CID 70679332) has the molecular formula C12H8O2S4Se2+ and a molecular weight of 470.38 g/mol.

Molecular Properties

Compound NameCID 70679332
PubChem CID70679332
Molecular FormulaC12H8O2S4Se2+
Molecular Weight470.38 g/mol
Exact Mass471.77
IUPAC Name—
SMILESOc1cc2c(cc1O)S[C](c1[se]c3c([se+]1)SCCS3)S2
InChIInChI=1S/C12H7O2S4Se2/c13-5-3-7-8(4-6(5)14)18-9(17-7)12-19-10-11(20-12)16-2-1-15-10/h3-4H,1-2H2,(H-,13,14)/p+1
InChIKeyBXOFIUVZAJMXKN-UHFFFAOYSA-O
XLogP3.43
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.38
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 70679332?
The IUPAC name of CID 70679332 (CID 70679332) is not available.
What is the SMILES notation for CID 70679332?
The canonical SMILES for CID 70679332 is Oc1cc2c(cc1O)S[C](c1[se]c3c([se+]1)SCCS3)S2.
What is the InChIKey of CID 70679332?
The InChIKey is BXOFIUVZAJMXKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H7O2S4Se2/c13-5-3-7-8(4-6(5)14)18-9(17-7)12-19-10-11(20-12)16-2-1-15-10/h3-4H,1-2H2,(H-,13,14)/p+1.
What are the key properties of CID 70679332?
CID 70679332 has a molecular weight of 470.38 g/mol, XLogP of 3.43, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70679332 is sourced from PubChem (CID 70679332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).