2-(2-ethylphenyl)-3-methyl-1,2,5-thiadiazepane 1,1-dioxide

C13H20N2O2S — CID 117016741

IUPAC2-(2-ethylphenyl)-3-methyl-1,2,5-thiadiazepane 1,1-dioxide
SMILESCCc1ccccc1N1C(C)CNCCS1(=O)=O
InChIInChI=1S/C13H20N2O2S/c1-3-12-6-4-5-7-13(12)15-11(2)10-14-8-9-18(15,16)17/h4-7,11,14H,3,8-10H2,1-2H3
InChIKeyRGBVANKJDAJXLU-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.38
Rot. Bonds2

About 2-(2-ethylphenyl)-3-methyl-1,2,5-thiadiazepane 1,1-dioxide

2-(2-ethylphenyl)-3-methyl-1,2,5-thiadiazepane 1,1-dioxide (PubChem CID 117016741) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-(2-ethylphenyl)-3-methyl-1,2,5-thiadiazepane 1,1-dioxide.

Molecular Properties

Compound Name2-(2-ethylphenyl)-3-methyl-1,2,5-thiadiazepane 1,1-dioxide
PubChem CID117016741
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-(2-ethylphenyl)-3-methyl-1,2,5-thiadiazepane 1,1-dioxide
SMILESCCc1ccccc1N1C(C)CNCCS1(=O)=O
InChIInChI=1S/C13H20N2O2S/c1-3-12-6-4-5-7-13(12)15-11(2)10-14-8-9-18(15,16)17/h4-7,11,14H,3,8-10H2,1-2H3
InChIKeyRGBVANKJDAJXLU-UHFFFAOYSA-N
XLogP1.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-ethylphenyl)-3-methyl-1,2,5-thiadiazepane 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylphenyl)-3-methyl-1,2,5-thiadiazepane 1,1-dioxide?
The IUPAC name of 2-(2-ethylphenyl)-3-methyl-1,2,5-thiadiazepane 1,1-dioxide (CID 117016741) is 2-(2-ethylphenyl)-3-methyl-1,2,5-thiadiazepane 1,1-dioxide.
What is the SMILES notation for 2-(2-ethylphenyl)-3-methyl-1,2,5-thiadiazepane 1,1-dioxide?
The canonical SMILES for 2-(2-ethylphenyl)-3-methyl-1,2,5-thiadiazepane 1,1-dioxide is CCc1ccccc1N1C(C)CNCCS1(=O)=O.
What is the InChIKey of 2-(2-ethylphenyl)-3-methyl-1,2,5-thiadiazepane 1,1-dioxide?
The InChIKey is RGBVANKJDAJXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-3-12-6-4-5-7-13(12)15-11(2)10-14-8-9-18(15,16)17/h4-7,11,14H,3,8-10H2,1-2H3.
What are the key properties of 2-(2-ethylphenyl)-3-methyl-1,2,5-thiadiazepane 1,1-dioxide?
2-(2-ethylphenyl)-3-methyl-1,2,5-thiadiazepane 1,1-dioxide has a molecular weight of 268.38 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylphenyl)-3-methyl-1,2,5-thiadiazepane 1,1-dioxide is sourced from PubChem (CID 117016741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).