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

C10H12BrNO2S — CID 129025140

IUPAC(4R)-8-bromo-4-methyl-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide
SMILESC[C@H]1CNS(=O)(=O)c2cc(Br)ccc2C1
InChIInChI=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
InChIKeyQAKDYJWHMNEEOO-SSDOTTSWSA-N
MW290.18 g/mol
LogP1.92
Rot. Bonds

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 CID129025140
Molecular FormulaC10H12BrNO2S
Molecular Weight290.18 g/mol
Exact Mass288.98
IUPAC Name(4R)-8-bromo-4-methyl-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide
SMILESC[C@H]1CNS(=O)(=O)c2cc(Br)ccc2C1
InChIInChI=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
InChIKeyQAKDYJWHMNEEOO-SSDOTTSWSA-N
XLogP1.92
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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).