2-(azepan-2-yl)thiane 1,1-dioxide

C11H21NO2S — CID 104517922

IUPAC2-(azepan-2-yl)thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1C1CCCCCN1
InChIInChI=1S/C11H21NO2S/c13-15(14)9-5-3-7-11(15)10-6-2-1-4-8-12-10/h10-12H,1-9H2
InChIKeyOMKZJFJUABZGOF-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.49
Rot. Bonds1

About 2-(azepan-2-yl)thiane 1,1-dioxide

2-(azepan-2-yl)thiane 1,1-dioxide (PubChem CID 104517922) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 2-(azepan-2-yl)thiane 1,1-dioxide.

Molecular Properties

Compound Name2-(azepan-2-yl)thiane 1,1-dioxide
PubChem CID104517922
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name2-(azepan-2-yl)thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1C1CCCCCN1
InChIInChI=1S/C11H21NO2S/c13-15(14)9-5-3-7-11(15)10-6-2-1-4-8-12-10/h10-12H,1-9H2
InChIKeyOMKZJFJUABZGOF-UHFFFAOYSA-N
XLogP1.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-methyl-3,4,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydro-2H-cyclododeca[b][1,4]thiazine 1,1-dioxide
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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-2-yl)thiane 1,1-dioxide?
The IUPAC name of 2-(azepan-2-yl)thiane 1,1-dioxide (CID 104517922) is 2-(azepan-2-yl)thiane 1,1-dioxide.
What is the SMILES notation for 2-(azepan-2-yl)thiane 1,1-dioxide?
The canonical SMILES for 2-(azepan-2-yl)thiane 1,1-dioxide is O=S1(=O)CCCCC1C1CCCCCN1.
What is the InChIKey of 2-(azepan-2-yl)thiane 1,1-dioxide?
The InChIKey is OMKZJFJUABZGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c13-15(14)9-5-3-7-11(15)10-6-2-1-4-8-12-10/h10-12H,1-9H2.
What are the key properties of 2-(azepan-2-yl)thiane 1,1-dioxide?
2-(azepan-2-yl)thiane 1,1-dioxide has a molecular weight of 231.36 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-2-yl)thiane 1,1-dioxide is sourced from PubChem (CID 104517922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).