(4R)-8-bromo-4-methyl-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide

C₁₀H₁₂BrNO₂S — CID 129025140

About (4R)-8-bromo-4-methyl-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide

(4R)-8-bromo-4-methyl-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide (PubChem CID 129025140) has the molecular formula C₁₀H₁₂BrNO₂S and a molecular weight of 290.18 g/mol. Its IUPAC name is (4R)-8-bromo-4-methyl-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide.

Molecular Properties

• Compound Name: (4R)-8-bromo-4-methyl-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide
• PubChem CID: 129025140
• Molecular Formula: C₁₀H₁₂BrNO₂S
• Molecular Weight: 290.18 g/mol
• Exact Mass: 288.98
• IUPAC Name: (4R)-8-bromo-4-methyl-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide
• SMILES: C[C@H]1CNS(=O)(=O)c2cc(Br)ccc2C1
• InChI: InChI=1S/C10H12BrNO2S/c1-7-4-8-2-3-9(11)5-10(8)15(13,14)12-6-7/h2-3,5,7,12H,4,6H2,1H3/t7-/m1/s1
• InChIKey: QAKDYJWHMNEEOO-SSDOTTSWSA-N
• XLogP: 1.92
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	290.18
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (4R)-8-bromo-4-methyl-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide?

The IUPAC name of (4R)-8-bromo-4-methyl-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide (CID 129025140) is (4R)-8-bromo-4-methyl-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide.

What is the SMILES notation for (4R)-8-bromo-4-methyl-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide?

The canonical SMILES for (4R)-8-bromo-4-methyl-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide is C[C@H]1CNS(=O)(=O)c2cc(Br)ccc2C1.

What is the InChIKey of (4R)-8-bromo-4-methyl-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide?

The InChIKey is QAKDYJWHMNEEOO-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H12BrNO2S/c1-7-4-8-2-3-9(11)5-10(8)15(13,14)12-6-7/h2-3,5,7,12H,4,6H2,1H3/t7-/m1/s1.

What are the key properties of (4R)-8-bromo-4-methyl-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide?

(4R)-8-bromo-4-methyl-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide has a molecular weight of 290.18 g/mol, XLogP of 1.92, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-8-bromo-4-methyl-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 129025140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 129025140 — identifiers, structure, computed properties (public domain)

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