2-(2,5-dimethylphenyl)-1,2-benzoselenazole-3-thione

C15H13NSSe — CID 88621338

IUPAC2-(2,5-dimethylphenyl)-1,2-benzoselenazole-3-thione
SMILESCc1ccc(C)c(-n2[se]c3ccccc3c2=S)c1
InChIInChI=1S/C15H13NSSe/c1-10-7-8-11(2)13(9-10)16-15(17)12-5-3-4-6-14(12)18-16/h3-9H,1-2H3
InChIKeyBGZBXTXZYJHLNB-UHFFFAOYSA-N
MW318.30 g/mol
LogP4.03
Rot. Bonds1

About 2-(2,5-dimethylphenyl)-1,2-benzoselenazole-3-thione

2-(2,5-dimethylphenyl)-1,2-benzoselenazole-3-thione (PubChem CID 88621338) has the molecular formula C15H13NSSe and a molecular weight of 318.30 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-1,2-benzoselenazole-3-thione.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-1,2-benzoselenazole-3-thione
PubChem CID88621338
Molecular FormulaC15H13NSSe
Molecular Weight318.30 g/mol
Exact Mass318.99
IUPAC Name2-(2,5-dimethylphenyl)-1,2-benzoselenazole-3-thione
SMILESCc1ccc(C)c(-n2[se]c3ccccc3c2=S)c1
InChIInChI=1S/C15H13NSSe/c1-10-7-8-11(2)13(9-10)16-15(17)12-5-3-4-6-14(12)18-16/h3-9H,1-2H3
InChIKeyBGZBXTXZYJHLNB-UHFFFAOYSA-N
XLogP4.03
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-1,2-benzoselenazole-3-thione?
The IUPAC name of 2-(2,5-dimethylphenyl)-1,2-benzoselenazole-3-thione (CID 88621338) is 2-(2,5-dimethylphenyl)-1,2-benzoselenazole-3-thione.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-1,2-benzoselenazole-3-thione?
The canonical SMILES for 2-(2,5-dimethylphenyl)-1,2-benzoselenazole-3-thione is Cc1ccc(C)c(-n2[se]c3ccccc3c2=S)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-1,2-benzoselenazole-3-thione?
The InChIKey is BGZBXTXZYJHLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NSSe/c1-10-7-8-11(2)13(9-10)16-15(17)12-5-3-4-6-14(12)18-16/h3-9H,1-2H3.
What are the key properties of 2-(2,5-dimethylphenyl)-1,2-benzoselenazole-3-thione?
2-(2,5-dimethylphenyl)-1,2-benzoselenazole-3-thione has a molecular weight of 318.30 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-1,2-benzoselenazole-3-thione is sourced from PubChem (CID 88621338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).