2-propan-2-yl-N-(thian-4-yl)oxan-4-amine

C₁₃H₂₅NOS — CID 115888210

About 2-propan-2-yl-N-(thian-4-yl)oxan-4-amine

2-propan-2-yl-N-(thian-4-yl)oxan-4-amine (PubChem CID 115888210) has the molecular formula C₁₃H₂₅NOS and a molecular weight of 243.42 g/mol. Its IUPAC name is 2-propan-2-yl-N-(thian-4-yl)oxan-4-amine.

Molecular Properties

• Compound Name: 2-propan-2-yl-N-(thian-4-yl)oxan-4-amine
• PubChem CID: 115888210
• Molecular Formula: C₁₃H₂₅NOS
• Molecular Weight: 243.42 g/mol
• Exact Mass: 243.17
• IUPAC Name: 2-propan-2-yl-N-(thian-4-yl)oxan-4-amine
• SMILES: CC(C)C1CC(NC2CCSCC2)CCO1
• InChI: InChI=1S/C13H25NOS/c1-10(2)13-9-12(3-6-15-13)14-11-4-7-16-8-5-11/h10-14H,3-9H2,1-2H3
• InChIKey: LAUVHYGXPMINSP-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	243.42
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-N-(thian-4-yl)oxan-4-amine?

The IUPAC name of 2-propan-2-yl-N-(thian-4-yl)oxan-4-amine (CID 115888210) is 2-propan-2-yl-N-(thian-4-yl)oxan-4-amine.

What is the SMILES notation for 2-propan-2-yl-N-(thian-4-yl)oxan-4-amine?

The canonical SMILES for 2-propan-2-yl-N-(thian-4-yl)oxan-4-amine is CC(C)C1CC(NC2CCSCC2)CCO1.

What is the InChIKey of 2-propan-2-yl-N-(thian-4-yl)oxan-4-amine?

The InChIKey is LAUVHYGXPMINSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NOS/c1-10(2)13-9-12(3-6-15-13)14-11-4-7-16-8-5-11/h10-14H,3-9H2,1-2H3.

What are the key properties of 2-propan-2-yl-N-(thian-4-yl)oxan-4-amine?

2-propan-2-yl-N-(thian-4-yl)oxan-4-amine has a molecular weight of 243.42 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-propan-2-yl-N-(thian-4-yl)oxan-4-amine is sourced from PubChem (CID 115888210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 115888210 — identifiers, structure, computed properties (public domain)

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