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

C10H18NO2S+ — CID 5072961

IUPAC3-(azepan-1-ium-1-yl)-2,3-dihydrothiophene 1,1-dioxide
SMILESO=S1(=O)C=CC([NH+]2CCCCCC2)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/p+1
InChIKeyMTKJCHWTANGGGP-UHFFFAOYSA-O
MW216.33 g/mol
LogP-0.24
Rot. Bonds1

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

3-(azepan-1-ium-1-yl)-2,3-dihydrothiophene 1,1-dioxide (PubChem CID 5072961) has the molecular formula C10H18NO2S+ and a molecular weight of 216.33 g/mol. Its IUPAC name is 3-(azepan-1-ium-1-yl)-2,3-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-(azepan-1-ium-1-yl)-2,3-dihydrothiophene 1,1-dioxide
PubChem CID5072961
Molecular FormulaC10H18NO2S+
Molecular Weight216.33 g/mol
Exact Mass216.11
IUPAC Name3-(azepan-1-ium-1-yl)-2,3-dihydrothiophene 1,1-dioxide
SMILESO=S1(=O)C=CC([NH+]2CCCCCC2)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/p+1
InChIKeyMTKJCHWTANGGGP-UHFFFAOYSA-O
XLogP-0.24
TPSA38.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ium-1-yl)-2,3-dihydrothiophene 1,1-dioxide?
The IUPAC name of 3-(azepan-1-ium-1-yl)-2,3-dihydrothiophene 1,1-dioxide (CID 5072961) is 3-(azepan-1-ium-1-yl)-2,3-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 3-(azepan-1-ium-1-yl)-2,3-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 3-(azepan-1-ium-1-yl)-2,3-dihydrothiophene 1,1-dioxide is O=S1(=O)C=CC([NH+]2CCCCCC2)C1.
What is the InChIKey of 3-(azepan-1-ium-1-yl)-2,3-dihydrothiophene 1,1-dioxide?
The InChIKey is MTKJCHWTANGGGP-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 3-(azepan-1-ium-1-yl)-2,3-dihydrothiophene 1,1-dioxide?
3-(azepan-1-ium-1-yl)-2,3-dihydrothiophene 1,1-dioxide has a molecular weight of 216.33 g/mol, XLogP of -0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ium-1-yl)-2,3-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 5072961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).