5-(2,5-dimethylphenyl)-1,2,5-thiadiazepane 1,1-dioxide

C12H18N2O2S — CID 117014341

IUPAC5-(2,5-dimethylphenyl)-1,2,5-thiadiazepane 1,1-dioxide
SMILESCc1ccc(C)c(N2CCNS(=O)(=O)CC2)c1
InChIInChI=1S/C12H18N2O2S/c1-10-3-4-11(2)12(9-10)14-6-5-13-17(15,16)8-7-14/h3-4,9,13H,5-8H2,1-2H3
InChIKeyQWPRSOUUKHWAFA-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.04
Rot. Bonds1

About 5-(2,5-dimethylphenyl)-1,2,5-thiadiazepane 1,1-dioxide

5-(2,5-dimethylphenyl)-1,2,5-thiadiazepane 1,1-dioxide (PubChem CID 117014341) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 5-(2,5-dimethylphenyl)-1,2,5-thiadiazepane 1,1-dioxide.

Molecular Properties

Compound Name5-(2,5-dimethylphenyl)-1,2,5-thiadiazepane 1,1-dioxide
PubChem CID117014341
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name5-(2,5-dimethylphenyl)-1,2,5-thiadiazepane 1,1-dioxide
SMILESCc1ccc(C)c(N2CCNS(=O)(=O)CC2)c1
InChIInChI=1S/C12H18N2O2S/c1-10-3-4-11(2)12(9-10)14-6-5-13-17(15,16)8-7-14/h3-4,9,13H,5-8H2,1-2H3
InChIKeyQWPRSOUUKHWAFA-UHFFFAOYSA-N
XLogP1.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylphenyl)-1,2,5-thiadiazepane 1,1-dioxide?
The IUPAC name of 5-(2,5-dimethylphenyl)-1,2,5-thiadiazepane 1,1-dioxide (CID 117014341) is 5-(2,5-dimethylphenyl)-1,2,5-thiadiazepane 1,1-dioxide.
What is the SMILES notation for 5-(2,5-dimethylphenyl)-1,2,5-thiadiazepane 1,1-dioxide?
The canonical SMILES for 5-(2,5-dimethylphenyl)-1,2,5-thiadiazepane 1,1-dioxide is Cc1ccc(C)c(N2CCNS(=O)(=O)CC2)c1.
What is the InChIKey of 5-(2,5-dimethylphenyl)-1,2,5-thiadiazepane 1,1-dioxide?
The InChIKey is QWPRSOUUKHWAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-10-3-4-11(2)12(9-10)14-6-5-13-17(15,16)8-7-14/h3-4,9,13H,5-8H2,1-2H3.
What are the key properties of 5-(2,5-dimethylphenyl)-1,2,5-thiadiazepane 1,1-dioxide?
5-(2,5-dimethylphenyl)-1,2,5-thiadiazepane 1,1-dioxide has a molecular weight of 254.35 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylphenyl)-1,2,5-thiadiazepane 1,1-dioxide is sourced from PubChem (CID 117014341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).