3-(5-bromo-1-benzofuran-2-yl)-5-methyl-1,4-thiazinane 1,1-dioxide

C13H14BrNO3S — CID 66220415

IUPAC3-(5-bromo-1-benzofuran-2-yl)-5-methyl-1,4-thiazinane 1,1-dioxide
SMILESCC1CS(=O)(=O)CC(c2cc3cc(Br)ccc3o2)N1
InChIInChI=1S/C13H14BrNO3S/c1-8-6-19(16,17)7-11(15-8)13-5-9-4-10(14)2-3-12(9)18-13/h2-5,8,11,15H,6-7H2,1H3
InChIKeyNFEIZQRYRDUSCQ-UHFFFAOYSA-N
MW344.23 g/mol
LogP2.64
Rot. Bonds1

About 3-(5-bromo-1-benzofuran-2-yl)-5-methyl-1,4-thiazinane 1,1-dioxide

3-(5-bromo-1-benzofuran-2-yl)-5-methyl-1,4-thiazinane 1,1-dioxide (PubChem CID 66220415) has the molecular formula C13H14BrNO3S and a molecular weight of 344.23 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-yl)-5-methyl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-yl)-5-methyl-1,4-thiazinane 1,1-dioxide
PubChem CID66220415
Molecular FormulaC13H14BrNO3S
Molecular Weight344.23 g/mol
Exact Mass342.99
IUPAC Name3-(5-bromo-1-benzofuran-2-yl)-5-methyl-1,4-thiazinane 1,1-dioxide
SMILESCC1CS(=O)(=O)CC(c2cc3cc(Br)ccc3o2)N1
InChIInChI=1S/C13H14BrNO3S/c1-8-6-19(16,17)7-11(15-8)13-5-9-4-10(14)2-3-12(9)18-13/h2-5,8,11,15H,6-7H2,1H3
InChIKeyNFEIZQRYRDUSCQ-UHFFFAOYSA-N
XLogP2.64
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-bromo-1-benzofuran-2-yl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 137652392
2,6-dimethyl-N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 137983888
1-(5-bromo-1-benzofuran-2-yl)-N-[(3-fluorophenyl)methyl]ethanamine
CID 43123226
N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2,2,2-trifluoroethanamine
CID 43185238
1-(5-bromo-1-benzofuran-2-yl)-N-[(4-fluorophenyl)methyl]ethanamine
CID 43194855
1-(5-bromo-1-benzofuran-2-yl)-N-[(2-fluorophenyl)methyl]ethanamine
CID 43195267
1-(1-benzofuran-2-yl)-N-[(5-bromo-2-fluorophenyl)methyl]ethanamine
CID 43224199
1-(1-benzofuran-2-yl)-N-[(3-bromo-4-fluorophenyl)methyl]ethanamine
CID 43224206
1-(5-bromo-7-fluoro-3-methyl-1-benzofuran-2-yl)-N-methylethanamine
CID 61281325
1-(5-bromo-7-fluoro-3-methyl-1-benzofuran-2-yl)-N-ethylethanamine
CID 61281522
N-[1-(5-bromo-7-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]propan-1-amine
CID 61281523
1-(1-benzofuran-2-yl)-2-(3-bromo-4-fluorophenyl)-N-methylethanamine
CID 63091131

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-yl)-5-methyl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-yl)-5-methyl-1,4-thiazinane 1,1-dioxide (CID 66220415) is 3-(5-bromo-1-benzofuran-2-yl)-5-methyl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-yl)-5-methyl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-yl)-5-methyl-1,4-thiazinane 1,1-dioxide is CC1CS(=O)(=O)CC(c2cc3cc(Br)ccc3o2)N1.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-yl)-5-methyl-1,4-thiazinane 1,1-dioxide?
The InChIKey is NFEIZQRYRDUSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3S/c1-8-6-19(16,17)7-11(15-8)13-5-9-4-10(14)2-3-12(9)18-13/h2-5,8,11,15H,6-7H2,1H3.
What are the key properties of 3-(5-bromo-1-benzofuran-2-yl)-5-methyl-1,4-thiazinane 1,1-dioxide?
3-(5-bromo-1-benzofuran-2-yl)-5-methyl-1,4-thiazinane 1,1-dioxide has a molecular weight of 344.23 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1-benzofuran-2-yl)-5-methyl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 66220415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).