5-[(6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-methyltetrazole

C17H15BrN4O2S — CID 16525308

IUPAC5-[(6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-methyltetrazole
SMILESCn1nnnc1SCc1cc(Br)cc2c1OC(c1ccccc1)OC2
InChIInChI=1S/C17H15BrN4O2S/c1-22-17(19-20-21-22)25-10-13-8-14(18)7-12-9-23-16(24-15(12)13)11-5-3-2-4-6-11/h2-8,16H,9-10H2,1H3
InChIKeyWXGREQZHKWOPTO-UHFFFAOYSA-N
MW419.30 g/mol
LogP3.87
Rot. Bonds4

About 5-[(6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-methyltetrazole

5-[(6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-methyltetrazole (PubChem CID 16525308) has the molecular formula C17H15BrN4O2S and a molecular weight of 419.30 g/mol. Its IUPAC name is 5-[(6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-methyltetrazole.

Molecular Properties

Compound Name5-[(6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-methyltetrazole
PubChem CID16525308
Molecular FormulaC17H15BrN4O2S
Molecular Weight419.30 g/mol
Exact Mass418.01
IUPAC Name5-[(6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-methyltetrazole
SMILESCn1nnnc1SCc1cc(Br)cc2c1OC(c1ccccc1)OC2
InChIInChI=1S/C17H15BrN4O2S/c1-22-17(19-20-21-22)25-10-13-8-14(18)7-12-9-23-16(24-15(12)13)11-5-3-2-4-6-11/h2-8,16H,9-10H2,1H3
InChIKeyWXGREQZHKWOPTO-UHFFFAOYSA-N
XLogP3.87
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-methyltetrazole?
The IUPAC name of 5-[(6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-methyltetrazole (CID 16525308) is 5-[(6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-methyltetrazole.
What is the SMILES notation for 5-[(6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-methyltetrazole?
The canonical SMILES for 5-[(6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-methyltetrazole is Cn1nnnc1SCc1cc(Br)cc2c1OC(c1ccccc1)OC2.
What is the InChIKey of 5-[(6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-methyltetrazole?
The InChIKey is WXGREQZHKWOPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O2S/c1-22-17(19-20-21-22)25-10-13-8-14(18)7-12-9-23-16(24-15(12)13)11-5-3-2-4-6-11/h2-8,16H,9-10H2,1H3.
What are the key properties of 5-[(6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-methyltetrazole?
5-[(6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-methyltetrazole has a molecular weight of 419.30 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-methyltetrazole is sourced from PubChem (CID 16525308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).