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

C10H18ClNO2S — CID 18590533

IUPAC3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide;hydrochloride
SMILESCl.O=S1(=O)C=CC(N2CCCCCC2)C1
InChIInChI=1S/C10H17NO2S.ClH/c12-14(13)8-5-10(9-14)11-6-3-1-2-4-7-11;/h5,8,10H,1-4,6-7,9H2;1H
InChIKeyKUZCAZVWEGOOPA-UHFFFAOYSA-N
MW251.78 g/mol
LogP1.59
Rot. Bonds1

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

3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide;hydrochloride (PubChem CID 18590533) has the molecular formula C10H18ClNO2S and a molecular weight of 251.78 g/mol. Its IUPAC name is 3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide;hydrochloride.

Molecular Properties

Compound Name3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide;hydrochloride
PubChem CID18590533
Molecular FormulaC10H18ClNO2S
Molecular Weight251.78 g/mol
Exact Mass251.07
IUPAC Name3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide;hydrochloride
SMILESCl.O=S1(=O)C=CC(N2CCCCCC2)C1
InChIInChI=1S/C10H17NO2S.ClH/c12-14(13)8-5-10(9-14)11-6-3-1-2-4-7-11;/h5,8,10H,1-4,6-7,9H2;1H
InChIKeyKUZCAZVWEGOOPA-UHFFFAOYSA-N
XLogP1.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.78
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide;hydrochloride?
The IUPAC name of 3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide;hydrochloride (CID 18590533) is 3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide;hydrochloride.
What is the SMILES notation for 3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide;hydrochloride?
The canonical SMILES for 3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide;hydrochloride is Cl.O=S1(=O)C=CC(N2CCCCCC2)C1.
What is the InChIKey of 3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide;hydrochloride?
The InChIKey is KUZCAZVWEGOOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S.ClH/c12-14(13)8-5-10(9-14)11-6-3-1-2-4-7-11;/h5,8,10H,1-4,6-7,9H2;1H.
What are the key properties of 3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide;hydrochloride?
3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide;hydrochloride has a molecular weight of 251.78 g/mol, XLogP of 1.59, 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;hydrochloride is sourced from PubChem (CID 18590533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).