1-[(1-methylsulfonylpiperidin-3-yl)methylsulfinyl]butan-2-amine

C11H24N2O3S2 — CID 81194747

IUPAC1-[(1-methylsulfonylpiperidin-3-yl)methylsulfinyl]butan-2-amine
SMILESCCC(N)CS(=O)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C11H24N2O3S2/c1-3-11(12)9-17(14)8-10-5-4-6-13(7-10)18(2,15)16/h10-11H,3-9,12H2,1-2H3
InChIKeyRYKPHIJYDRTKSV-UHFFFAOYSA-N
MW296.46 g/mol
LogP0.14
Rot. Bonds6

About 1-[(1-methylsulfonylpiperidin-3-yl)methylsulfinyl]butan-2-amine

1-[(1-methylsulfonylpiperidin-3-yl)methylsulfinyl]butan-2-amine (PubChem CID 81194747) has the molecular formula C11H24N2O3S2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 1-[(1-methylsulfonylpiperidin-3-yl)methylsulfinyl]butan-2-amine.

Molecular Properties

Compound Name1-[(1-methylsulfonylpiperidin-3-yl)methylsulfinyl]butan-2-amine
PubChem CID81194747
Molecular FormulaC11H24N2O3S2
Molecular Weight296.46 g/mol
Exact Mass296.12
IUPAC Name1-[(1-methylsulfonylpiperidin-3-yl)methylsulfinyl]butan-2-amine
SMILESCCC(N)CS(=O)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C11H24N2O3S2/c1-3-11(12)9-17(14)8-10-5-4-6-13(7-10)18(2,15)16/h10-11H,3-9,12H2,1-2H3
InChIKeyRYKPHIJYDRTKSV-UHFFFAOYSA-N
XLogP0.14
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylsulfonylpiperidin-3-yl)methylsulfinyl]butan-2-amine?
The IUPAC name of 1-[(1-methylsulfonylpiperidin-3-yl)methylsulfinyl]butan-2-amine (CID 81194747) is 1-[(1-methylsulfonylpiperidin-3-yl)methylsulfinyl]butan-2-amine.
What is the SMILES notation for 1-[(1-methylsulfonylpiperidin-3-yl)methylsulfinyl]butan-2-amine?
The canonical SMILES for 1-[(1-methylsulfonylpiperidin-3-yl)methylsulfinyl]butan-2-amine is CCC(N)CS(=O)CC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of 1-[(1-methylsulfonylpiperidin-3-yl)methylsulfinyl]butan-2-amine?
The InChIKey is RYKPHIJYDRTKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O3S2/c1-3-11(12)9-17(14)8-10-5-4-6-13(7-10)18(2,15)16/h10-11H,3-9,12H2,1-2H3.
What are the key properties of 1-[(1-methylsulfonylpiperidin-3-yl)methylsulfinyl]butan-2-amine?
1-[(1-methylsulfonylpiperidin-3-yl)methylsulfinyl]butan-2-amine has a molecular weight of 296.46 g/mol, XLogP of 0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylsulfonylpiperidin-3-yl)methylsulfinyl]butan-2-amine is sourced from PubChem (CID 81194747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).