3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide

C10H17NO2S — CID 5072962

IUPAC3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide
SMILESO=S1(=O)C=CC(N2CCCCCC2)C1
InChIInChI=1S/C10H17NO2S/c12-14(13)8-5-10(9-14)11-6-3-1-2-4-7-11/h5,8,10H,1-4,6-7,9H2
InChIKeyMTKJCHWTANGGGP-UHFFFAOYSA-N
MW215.32 g/mol
LogP1.17
Rot. Bonds1

About 3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide

3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide (PubChem CID 5072962) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is 3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide
PubChem CID5072962
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC Name3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide
SMILESO=S1(=O)C=CC(N2CCCCCC2)C1
InChIInChI=1S/C10H17NO2S/c12-14(13)8-5-10(9-14)11-6-3-1-2-4-7-11/h5,8,10H,1-4,6-7,9H2
InChIKeyMTKJCHWTANGGGP-UHFFFAOYSA-N
XLogP1.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(azepan-1-yl)-2,3-dihydrothiophene 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 3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide?
The IUPAC name of 3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide (CID 5072962) is 3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide is O=S1(=O)C=CC(N2CCCCCC2)C1.
What is the InChIKey of 3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide?
The InChIKey is MTKJCHWTANGGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S/c12-14(13)8-5-10(9-14)11-6-3-1-2-4-7-11/h5,8,10H,1-4,6-7,9H2.
What are the key properties of 3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide?
3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide has a molecular weight of 215.32 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 5072962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).