2-(4-aminooxan-3-yl)sulfinyl-1-piperidin-1-ylethanone

C12H22N2O3S — CID 114236221

IUPAC2-(4-aminooxan-3-yl)sulfinyl-1-piperidin-1-ylethanone
SMILESNC1CCOCC1S(=O)CC(=O)N1CCCCC1
InChIInChI=1S/C12H22N2O3S/c13-10-4-7-17-8-11(10)18(16)9-12(15)14-5-2-1-3-6-14/h10-11H,1-9,13H2
InChIKeyXJFWFABDZVCWJM-UHFFFAOYSA-N
MW274.39 g/mol
LogP-0.14
Rot. Bonds3

About 2-(4-aminooxan-3-yl)sulfinyl-1-piperidin-1-ylethanone

2-(4-aminooxan-3-yl)sulfinyl-1-piperidin-1-ylethanone (PubChem CID 114236221) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-(4-aminooxan-3-yl)sulfinyl-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(4-aminooxan-3-yl)sulfinyl-1-piperidin-1-ylethanone
PubChem CID114236221
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name2-(4-aminooxan-3-yl)sulfinyl-1-piperidin-1-ylethanone
SMILESNC1CCOCC1S(=O)CC(=O)N1CCCCC1
InChIInChI=1S/C12H22N2O3S/c13-10-4-7-17-8-11(10)18(16)9-12(15)14-5-2-1-3-6-14/h10-11H,1-9,13H2
InChIKeyXJFWFABDZVCWJM-UHFFFAOYSA-N
XLogP-0.14
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminooxan-3-yl)sulfinyl-1-piperidin-1-ylethanone?
The IUPAC name of 2-(4-aminooxan-3-yl)sulfinyl-1-piperidin-1-ylethanone (CID 114236221) is 2-(4-aminooxan-3-yl)sulfinyl-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(4-aminooxan-3-yl)sulfinyl-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(4-aminooxan-3-yl)sulfinyl-1-piperidin-1-ylethanone is NC1CCOCC1S(=O)CC(=O)N1CCCCC1.
What is the InChIKey of 2-(4-aminooxan-3-yl)sulfinyl-1-piperidin-1-ylethanone?
The InChIKey is XJFWFABDZVCWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c13-10-4-7-17-8-11(10)18(16)9-12(15)14-5-2-1-3-6-14/h10-11H,1-9,13H2.
What are the key properties of 2-(4-aminooxan-3-yl)sulfinyl-1-piperidin-1-ylethanone?
2-(4-aminooxan-3-yl)sulfinyl-1-piperidin-1-ylethanone has a molecular weight of 274.39 g/mol, XLogP of -0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminooxan-3-yl)sulfinyl-1-piperidin-1-ylethanone is sourced from PubChem (CID 114236221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).