3-(3-methylsulfonylthiomorpholin-4-yl)-N-propan-2-ylbutan-1-amine

C₁₂H₂₆N₂O₂S₂ — CID 66382063

About 3-(3-methylsulfonylthiomorpholin-4-yl)-N-propan-2-ylbutan-1-amine

3-(3-methylsulfonylthiomorpholin-4-yl)-N-propan-2-ylbutan-1-amine (PubChem CID 66382063) has the molecular formula C₁₂H₂₆N₂O₂S₂ and a molecular weight of 294.49 g/mol. Its IUPAC name is 3-(3-methylsulfonylthiomorpholin-4-yl)-N-propan-2-ylbutan-1-amine.

Molecular Properties

• Compound Name: 3-(3-methylsulfonylthiomorpholin-4-yl)-N-propan-2-ylbutan-1-amine
• PubChem CID: 66382063
• Molecular Formula: C₁₂H₂₆N₂O₂S₂
• Molecular Weight: 294.49 g/mol
• Exact Mass: 294.14
• IUPAC Name: 3-(3-methylsulfonylthiomorpholin-4-yl)-N-propan-2-ylbutan-1-amine
• SMILES: CC(C)NCCC(C)N1CCSCC1S(C)(=O)=O
• InChI: InChI=1S/C12H26N2O2S2/c1-10(2)13-6-5-11(3)14-7-8-17-9-12(14)18(4,15)16/h10-13H,5-9H2,1-4H3
• InChIKey: UINDXWCTUVYRQJ-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	294.49
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfonylthiomorpholin-4-yl)-N-propan-2-ylbutan-1-amine?

The IUPAC name of 3-(3-methylsulfonylthiomorpholin-4-yl)-N-propan-2-ylbutan-1-amine (CID 66382063) is 3-(3-methylsulfonylthiomorpholin-4-yl)-N-propan-2-ylbutan-1-amine.

What is the SMILES notation for 3-(3-methylsulfonylthiomorpholin-4-yl)-N-propan-2-ylbutan-1-amine?

The canonical SMILES for 3-(3-methylsulfonylthiomorpholin-4-yl)-N-propan-2-ylbutan-1-amine is CC(C)NCCC(C)N1CCSCC1S(C)(=O)=O.

What is the InChIKey of 3-(3-methylsulfonylthiomorpholin-4-yl)-N-propan-2-ylbutan-1-amine?

The InChIKey is UINDXWCTUVYRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2S2/c1-10(2)13-6-5-11(3)14-7-8-17-9-12(14)18(4,15)16/h10-13H,5-9H2,1-4H3.

What are the key properties of 3-(3-methylsulfonylthiomorpholin-4-yl)-N-propan-2-ylbutan-1-amine?

3-(3-methylsulfonylthiomorpholin-4-yl)-N-propan-2-ylbutan-1-amine has a molecular weight of 294.49 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-methylsulfonylthiomorpholin-4-yl)-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 66382063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66382063 — identifiers, structure, computed properties (public domain)

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