3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N-methyloxan-4-amine

C₁₂H₂₄N₂O₃S — CID 114083724

About 3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N-methyloxan-4-amine

3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N-methyloxan-4-amine (PubChem CID 114083724) has the molecular formula C₁₂H₂₄N₂O₃S and a molecular weight of 276.40 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N-methyloxan-4-amine.

Molecular Properties

• Compound Name: 3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N-methyloxan-4-amine
• PubChem CID: 114083724
• Molecular Formula: C₁₂H₂₄N₂O₃S
• Molecular Weight: 276.40 g/mol
• Exact Mass: 276.15
• IUPAC Name: 3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N-methyloxan-4-amine
• SMILES: CNC1CCOCC1CN1CCCS(=O)(=O)CC1
• InChI: InChI=1S/C12H24N2O3S/c1-13-12-3-6-17-10-11(12)9-14-4-2-7-18(15,16)8-5-14/h11-13H,2-10H2,1H3
• InChIKey: RHYOYEQDVXIEMN-UHFFFAOYSA-N
• XLogP: -0.27
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	276.40
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N-methyloxan-4-amine?

The IUPAC name of 3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N-methyloxan-4-amine (CID 114083724) is 3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N-methyloxan-4-amine.

What is the SMILES notation for 3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N-methyloxan-4-amine?

The canonical SMILES for 3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N-methyloxan-4-amine is CNC1CCOCC1CN1CCCS(=O)(=O)CC1.

What is the InChIKey of 3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N-methyloxan-4-amine?

The InChIKey is RHYOYEQDVXIEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-13-12-3-6-17-10-11(12)9-14-4-2-7-18(15,16)8-5-14/h11-13H,2-10H2,1H3.

What are the key properties of 3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N-methyloxan-4-amine?

3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N-methyloxan-4-amine has a molecular weight of 276.40 g/mol, XLogP of -0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N-methyloxan-4-amine is sourced from PubChem (CID 114083724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 114083724 — identifiers, structure, computed properties (public domain)

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