10-bromo-2-methyl-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide

C15H12BrNOS — CID 166510978

IUPAC10-bromo-2-methyl-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide
SMILESCS1(=O)=NC(c2ccccc2)=Cc2cccc(Br)c21
InChIInChI=1S/C15H12BrNOS/c1-19(18)15-12(8-5-9-13(15)16)10-14(17-19)11-6-3-2-4-7-11/h2-10H,1H3
InChIKeyIUUOPVHFNDLSNX-UHFFFAOYSA-N
MW334.24 g/mol
LogP4.42
Rot. Bonds1

About 10-bromo-2-methyl-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide

10-bromo-2-methyl-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide (PubChem CID 166510978) has the molecular formula C15H12BrNOS and a molecular weight of 334.24 g/mol. Its IUPAC name is 10-bromo-2-methyl-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide.

Molecular Properties

Compound Name10-bromo-2-methyl-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide
PubChem CID166510978
Molecular FormulaC15H12BrNOS
Molecular Weight334.24 g/mol
Exact Mass332.98
IUPAC Name10-bromo-2-methyl-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide
SMILESCS1(=O)=NC(c2ccccc2)=Cc2cccc(Br)c21
InChIInChI=1S/C15H12BrNOS/c1-19(18)15-12(8-5-9-13(15)16)10-14(17-19)11-6-3-2-4-7-11/h2-10H,1H3
InChIKeyIUUOPVHFNDLSNX-UHFFFAOYSA-N
XLogP4.42
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-2-methyl-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide?
The IUPAC name of 10-bromo-2-methyl-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide (CID 166510978) is 10-bromo-2-methyl-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide.
What is the SMILES notation for 10-bromo-2-methyl-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide?
The canonical SMILES for 10-bromo-2-methyl-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide is CS1(=O)=NC(c2ccccc2)=Cc2cccc(Br)c21.
What is the InChIKey of 10-bromo-2-methyl-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide?
The InChIKey is IUUOPVHFNDLSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNOS/c1-19(18)15-12(8-5-9-13(15)16)10-14(17-19)11-6-3-2-4-7-11/h2-10H,1H3.
What are the key properties of 10-bromo-2-methyl-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide?
10-bromo-2-methyl-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide has a molecular weight of 334.24 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-2-methyl-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide is sourced from PubChem (CID 166510978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).