CID 59102002

C4H2AuNOS2Se — CID 59102002

IUPAC—
SMILESO=C1NC(=S)S/C1=C\[Se].[Au]
InChIInChI=1S/C4H2NOS2Se.Au/c6-3-2(1-9)8-4(7)5-3;/h1H,(H,5,6,7);/b2-1-;
InChIKeyIAGOSKVAAUNPQV-ODZAUARKSA-N
MW420.13 g/mol
LogP0.14
Rot. Bonds

About CID 59102002

CID 59102002 (PubChem CID 59102002) has the molecular formula C4H2AuNOS2Se and a molecular weight of 420.13 g/mol.

Molecular Properties

Compound NameCID 59102002
PubChem CID59102002
Molecular FormulaC4H2AuNOS2Se
Molecular Weight420.13 g/mol
Exact Mass420.84
IUPAC Name—
SMILESO=C1NC(=S)S/C1=C\[Se].[Au]
InChIInChI=1S/C4H2NOS2Se.Au/c6-3-2(1-9)8-4(7)5-3;/h1H,(H,5,6,7);/b2-1-;
InChIKeyIAGOSKVAAUNPQV-ODZAUARKSA-N
XLogP0.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.13
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 59102002?
The IUPAC name of CID 59102002 (CID 59102002) is not available.
What is the SMILES notation for CID 59102002?
The canonical SMILES for CID 59102002 is O=C1NC(=S)S/C1=C\[Se].[Au].
What is the InChIKey of CID 59102002?
The InChIKey is IAGOSKVAAUNPQV-ODZAUARKSA-N. The full InChI is InChI=1S/C4H2NOS2Se.Au/c6-3-2(1-9)8-4(7)5-3;/h1H,(H,5,6,7);/b2-1-;.
What are the key properties of CID 59102002?
CID 59102002 has a molecular weight of 420.13 g/mol, XLogP of 0.14, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59102002 is sourced from PubChem (CID 59102002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).