8-bromo-4,4-dimethyl-3,5-dihydro-2H-1λ6,2-benzothiazepine 1,1-dioxide

C11H14BrNO2S — CID 135135600

IUPAC8-bromo-4,4-dimethyl-3,5-dihydro-2H-1λ6,2-benzothiazepine 1,1-dioxide
SMILESCC1(C)CNS(=O)(=O)c2cc(Br)ccc2C1
InChIInChI=1S/C11H14BrNO2S/c1-11(2)6-8-3-4-9(12)5-10(8)16(14,15)13-7-11/h3-5,13H,6-7H2,1-2H3
InChIKeyKWQUGUUSUPJLNT-UHFFFAOYSA-N
MW304.21 g/mol
LogP2.31
Rot. Bonds

About 8-bromo-4,4-dimethyl-3,5-dihydro-2H-1λ6,2-benzothiazepine 1,1-dioxide

8-bromo-4,4-dimethyl-3,5-dihydro-2H-1λ6,2-benzothiazepine 1,1-dioxide (PubChem CID 135135600) has the molecular formula C11H14BrNO2S and a molecular weight of 304.21 g/mol. Its IUPAC name is 8-bromo-4,4-dimethyl-3,5-dihydro-2H-1λ6,2-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name8-bromo-4,4-dimethyl-3,5-dihydro-2H-1λ6,2-benzothiazepine 1,1-dioxide
PubChem CID135135600
Molecular FormulaC11H14BrNO2S
Molecular Weight304.21 g/mol
Exact Mass302.99
IUPAC Name8-bromo-4,4-dimethyl-3,5-dihydro-2H-1λ6,2-benzothiazepine 1,1-dioxide
SMILESCC1(C)CNS(=O)(=O)c2cc(Br)ccc2C1
InChIInChI=1S/C11H14BrNO2S/c1-11(2)6-8-3-4-9(12)5-10(8)16(14,15)13-7-11/h3-5,13H,6-7H2,1-2H3
InChIKeyKWQUGUUSUPJLNT-UHFFFAOYSA-N
XLogP2.31
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-4,4-dimethyl-3,5-dihydro-2H-1λ6,2-benzothiazepine 1,1-dioxide?
The IUPAC name of 8-bromo-4,4-dimethyl-3,5-dihydro-2H-1λ6,2-benzothiazepine 1,1-dioxide (CID 135135600) is 8-bromo-4,4-dimethyl-3,5-dihydro-2H-1λ6,2-benzothiazepine 1,1-dioxide.
What is the SMILES notation for 8-bromo-4,4-dimethyl-3,5-dihydro-2H-1λ6,2-benzothiazepine 1,1-dioxide?
The canonical SMILES for 8-bromo-4,4-dimethyl-3,5-dihydro-2H-1λ6,2-benzothiazepine 1,1-dioxide is CC1(C)CNS(=O)(=O)c2cc(Br)ccc2C1.
What is the InChIKey of 8-bromo-4,4-dimethyl-3,5-dihydro-2H-1λ6,2-benzothiazepine 1,1-dioxide?
The InChIKey is KWQUGUUSUPJLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S/c1-11(2)6-8-3-4-9(12)5-10(8)16(14,15)13-7-11/h3-5,13H,6-7H2,1-2H3.
What are the key properties of 8-bromo-4,4-dimethyl-3,5-dihydro-2H-1λ6,2-benzothiazepine 1,1-dioxide?
8-bromo-4,4-dimethyl-3,5-dihydro-2H-1λ6,2-benzothiazepine 1,1-dioxide has a molecular weight of 304.21 g/mol, XLogP of 2.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4,4-dimethyl-3,5-dihydro-2H-1λ6,2-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 135135600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).