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

C10H17NO2S — CID 1413792

IUPAC(3S)-3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide
SMILESO=S1(=O)C=C[C@H](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/t10-/m0/s1
InChIKeyMTKJCHWTANGGGP-JTQLQIEISA-N
MW215.32 g/mol
LogP1.17
Rot. Bonds1

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

(3S)-3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide (PubChem CID 1413792) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is (3S)-3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide
PubChem CID1413792
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC Name(3S)-3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide
SMILESO=S1(=O)C=C[C@H](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/t10-/m0/s1
InChIKeyMTKJCHWTANGGGP-JTQLQIEISA-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 (3S)-3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide with MolForge

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Related Compounds

1-(1,1-Dioxido-2,3-dihydrothiophen-3-yl)piperidine
CID 2831160
(3R)-3-piperidin-1-yl-2,3-dihydrothiophene 1,1-dioxide
CID 1380381
(3S)-3-piperidin-1-yl-2,3-dihydrothiophene 1,1-dioxide
CID 1380382
(3R)-3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide
CID 1413791
3-(Azepan-1-ium-1-yl)-2,3-dihydrothiophene 1,1-dioxide
CID 5072961
3-(Azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide
CID 5072962
(3R)-3-(azepan-1-ium-1-yl)-2,3-dihydrothiophene 1,1-dioxide
CID 6984726
(3S)-3-(azepan-1-ium-1-yl)-2,3-dihydrothiophene 1,1-dioxide
CID 6984727
3-(Azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide;hydrochloride
CID 18590533
3-(2-Methylpiperidin-1-yl)-2,3-dihydrothiophene 1,1-dioxide chloride
CID 21179754
3-(2-Methylpiperidin-1-yl)-2,3-dihydrothiophene 1,1-dioxide
CID 21179755
3-(2,6-Dimethylpiperidin-1-yl)-2,3-dihydrothiophene 1,1-dioxide chloride
CID 21179756

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide?
The IUPAC name of (3S)-3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide (CID 1413792) is (3S)-3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for (3S)-3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide?
The canonical SMILES for (3S)-3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide is O=S1(=O)C=C[C@H](N2CCCCCC2)C1.
What is the InChIKey of (3S)-3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide?
The InChIKey is MTKJCHWTANGGGP-JTQLQIEISA-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/t10-/m0/s1.
What are the key properties of (3S)-3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide?
(3S)-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 (3S)-3-(azepan-1-yl)-2,3-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 1413792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).