CID 161406498

C24H20AsS — CID 161406498

IUPAC—
SMILESSc1ccc(-c2ccccc2)cc1.[As].c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10S.C12H10.As/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-3-7-11(8-4-1)12-9-5-2-6-10-12;/h1-9,13H;1-10H;
InChIKeyVUXGXKLGTGTYGK-UHFFFAOYSA-N
MW415.41 g/mol
LogP6.62
Rot. Bonds2

About CID 161406498

CID 161406498 (PubChem CID 161406498) has the molecular formula C24H20AsS and a molecular weight of 415.41 g/mol.

Molecular Properties

Compound NameCID 161406498
PubChem CID161406498
Molecular FormulaC24H20AsS
Molecular Weight415.41 g/mol
Exact Mass415.05
IUPAC Name—
SMILESSc1ccc(-c2ccccc2)cc1.[As].c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10S.C12H10.As/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-3-7-11(8-4-1)12-9-5-2-6-10-12;/h1-9,13H;1-10H;
InChIKeyVUXGXKLGTGTYGK-UHFFFAOYSA-N
XLogP6.62
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.41
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161406498?
The IUPAC name of CID 161406498 (CID 161406498) is not available.
What is the SMILES notation for CID 161406498?
The canonical SMILES for CID 161406498 is Sc1ccc(-c2ccccc2)cc1.[As].c1ccc(-c2ccccc2)cc1.
What is the InChIKey of CID 161406498?
The InChIKey is VUXGXKLGTGTYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10S.C12H10.As/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-3-7-11(8-4-1)12-9-5-2-6-10-12;/h1-9,13H;1-10H;.
What are the key properties of CID 161406498?
CID 161406498 has a molecular weight of 415.41 g/mol, XLogP of 6.62, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161406498 is sourced from PubChem (CID 161406498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).