2-(4-bromo-2-methylphenyl)-4-methyl-1,2,5-thiadiazepane 1,1-dioxide

C12H17BrN2O2S — CID 117016667

IUPAC2-(4-bromo-2-methylphenyl)-4-methyl-1,2,5-thiadiazepane 1,1-dioxide
SMILESCc1cc(Br)ccc1N1CC(C)NCCS1(=O)=O
InChIInChI=1S/C12H17BrN2O2S/c1-9-7-11(13)3-4-12(9)15-8-10(2)14-5-6-18(15,16)17/h3-4,7,10,14H,5-6,8H2,1-2H3
InChIKeyVSXZQUJFNSHBHI-UHFFFAOYSA-N
MW333.25 g/mol
LogP1.89
Rot. Bonds1

About 2-(4-bromo-2-methylphenyl)-4-methyl-1,2,5-thiadiazepane 1,1-dioxide

2-(4-bromo-2-methylphenyl)-4-methyl-1,2,5-thiadiazepane 1,1-dioxide (PubChem CID 117016667) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)-4-methyl-1,2,5-thiadiazepane 1,1-dioxide.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)-4-methyl-1,2,5-thiadiazepane 1,1-dioxide
PubChem CID117016667
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Name2-(4-bromo-2-methylphenyl)-4-methyl-1,2,5-thiadiazepane 1,1-dioxide
SMILESCc1cc(Br)ccc1N1CC(C)NCCS1(=O)=O
InChIInChI=1S/C12H17BrN2O2S/c1-9-7-11(13)3-4-12(9)15-8-10(2)14-5-6-18(15,16)17/h3-4,7,10,14H,5-6,8H2,1-2H3
InChIKeyVSXZQUJFNSHBHI-UHFFFAOYSA-N
XLogP1.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)-4-methyl-1,2,5-thiadiazepane 1,1-dioxide?
The IUPAC name of 2-(4-bromo-2-methylphenyl)-4-methyl-1,2,5-thiadiazepane 1,1-dioxide (CID 117016667) is 2-(4-bromo-2-methylphenyl)-4-methyl-1,2,5-thiadiazepane 1,1-dioxide.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)-4-methyl-1,2,5-thiadiazepane 1,1-dioxide?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)-4-methyl-1,2,5-thiadiazepane 1,1-dioxide is Cc1cc(Br)ccc1N1CC(C)NCCS1(=O)=O.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)-4-methyl-1,2,5-thiadiazepane 1,1-dioxide?
The InChIKey is VSXZQUJFNSHBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-9-7-11(13)3-4-12(9)15-8-10(2)14-5-6-18(15,16)17/h3-4,7,10,14H,5-6,8H2,1-2H3.
What are the key properties of 2-(4-bromo-2-methylphenyl)-4-methyl-1,2,5-thiadiazepane 1,1-dioxide?
2-(4-bromo-2-methylphenyl)-4-methyl-1,2,5-thiadiazepane 1,1-dioxide has a molecular weight of 333.25 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)-4-methyl-1,2,5-thiadiazepane 1,1-dioxide is sourced from PubChem (CID 117016667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).