3,5-bis(4-methylsulfanylphenyl)-1,2,4-selenadiazole

C16H14N2S2Se — CID 11222642

IUPAC3,5-bis(4-methylsulfanylphenyl)-1,2,4-selenadiazole
SMILESCSc1ccc(-c2n[se]c(-c3ccc(SC)cc3)n2)cc1
InChIInChI=1S/C16H14N2S2Se/c1-19-13-7-3-11(4-8-13)15-17-16(21-18-15)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3
InChIKeyMHECHCYWUUBUNM-UHFFFAOYSA-N
MW377.40 g/mol
LogP4.31
Rot. Bonds4

About 3,5-bis(4-methylsulfanylphenyl)-1,2,4-selenadiazole

3,5-bis(4-methylsulfanylphenyl)-1,2,4-selenadiazole (PubChem CID 11222642) has the molecular formula C16H14N2S2Se and a molecular weight of 377.40 g/mol. Its IUPAC name is 3,5-bis(4-methylsulfanylphenyl)-1,2,4-selenadiazole.

Molecular Properties

Compound Name3,5-bis(4-methylsulfanylphenyl)-1,2,4-selenadiazole
PubChem CID11222642
Molecular FormulaC16H14N2S2Se
Molecular Weight377.40 g/mol
Exact Mass377.98
IUPAC Name3,5-bis(4-methylsulfanylphenyl)-1,2,4-selenadiazole
SMILESCSc1ccc(-c2n[se]c(-c3ccc(SC)cc3)n2)cc1
InChIInChI=1S/C16H14N2S2Se/c1-19-13-7-3-11(4-8-13)15-17-16(21-18-15)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3
InChIKeyMHECHCYWUUBUNM-UHFFFAOYSA-N
XLogP4.31
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-methylsulfanylphenyl)-1,2,4-selenadiazole?
The IUPAC name of 3,5-bis(4-methylsulfanylphenyl)-1,2,4-selenadiazole (CID 11222642) is 3,5-bis(4-methylsulfanylphenyl)-1,2,4-selenadiazole.
What is the SMILES notation for 3,5-bis(4-methylsulfanylphenyl)-1,2,4-selenadiazole?
The canonical SMILES for 3,5-bis(4-methylsulfanylphenyl)-1,2,4-selenadiazole is CSc1ccc(-c2n[se]c(-c3ccc(SC)cc3)n2)cc1.
What is the InChIKey of 3,5-bis(4-methylsulfanylphenyl)-1,2,4-selenadiazole?
The InChIKey is MHECHCYWUUBUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2S2Se/c1-19-13-7-3-11(4-8-13)15-17-16(21-18-15)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3.
What are the key properties of 3,5-bis(4-methylsulfanylphenyl)-1,2,4-selenadiazole?
3,5-bis(4-methylsulfanylphenyl)-1,2,4-selenadiazole has a molecular weight of 377.40 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-methylsulfanylphenyl)-1,2,4-selenadiazole is sourced from PubChem (CID 11222642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).