2-ethyl-3-methyl-1,2,5-thiadiazepane 1,1-dioxide

C7H16N2O2S — CID 117016704

IUPAC2-ethyl-3-methyl-1,2,5-thiadiazepane 1,1-dioxide
SMILESCCN1C(C)CNCCS1(=O)=O
InChIInChI=1S/C7H16N2O2S/c1-3-9-7(2)6-8-4-5-12(9,10)11/h7-8H,3-6H2,1-2H3
InChIKeyBTJUEHSVTNOKHH-UHFFFAOYSA-N
MW192.28 g/mol
LogP-0.37
Rot. Bonds1

About 2-ethyl-3-methyl-1,2,5-thiadiazepane 1,1-dioxide

2-ethyl-3-methyl-1,2,5-thiadiazepane 1,1-dioxide (PubChem CID 117016704) has the molecular formula C7H16N2O2S and a molecular weight of 192.28 g/mol. Its IUPAC name is 2-ethyl-3-methyl-1,2,5-thiadiazepane 1,1-dioxide.

Molecular Properties

Compound Name2-ethyl-3-methyl-1,2,5-thiadiazepane 1,1-dioxide
PubChem CID117016704
Molecular FormulaC7H16N2O2S
Molecular Weight192.28 g/mol
Exact Mass192.09
IUPAC Name2-ethyl-3-methyl-1,2,5-thiadiazepane 1,1-dioxide
SMILESCCN1C(C)CNCCS1(=O)=O
InChIInChI=1S/C7H16N2O2S/c1-3-9-7(2)6-8-4-5-12(9,10)11/h7-8H,3-6H2,1-2H3
InChIKeyBTJUEHSVTNOKHH-UHFFFAOYSA-N
XLogP-0.37
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-methyl-1,2,5-thiadiazepane 1,1-dioxide?
The IUPAC name of 2-ethyl-3-methyl-1,2,5-thiadiazepane 1,1-dioxide (CID 117016704) is 2-ethyl-3-methyl-1,2,5-thiadiazepane 1,1-dioxide.
What is the SMILES notation for 2-ethyl-3-methyl-1,2,5-thiadiazepane 1,1-dioxide?
The canonical SMILES for 2-ethyl-3-methyl-1,2,5-thiadiazepane 1,1-dioxide is CCN1C(C)CNCCS1(=O)=O.
What is the InChIKey of 2-ethyl-3-methyl-1,2,5-thiadiazepane 1,1-dioxide?
The InChIKey is BTJUEHSVTNOKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O2S/c1-3-9-7(2)6-8-4-5-12(9,10)11/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-ethyl-3-methyl-1,2,5-thiadiazepane 1,1-dioxide?
2-ethyl-3-methyl-1,2,5-thiadiazepane 1,1-dioxide has a molecular weight of 192.28 g/mol, XLogP of -0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methyl-1,2,5-thiadiazepane 1,1-dioxide is sourced from PubChem (CID 117016704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).