4-(5-but-3-enyldithiolan-3-yl)-3-methylbutan-1-amine

C₁₂H₂₃NS₂ — CID 152964421

About 4-(5-but-3-enyldithiolan-3-yl)-3-methylbutan-1-amine

4-(5-but-3-enyldithiolan-3-yl)-3-methylbutan-1-amine (PubChem CID 152964421) has the molecular formula C₁₂H₂₃NS₂ and a molecular weight of 245.46 g/mol. Its IUPAC name is 4-(5-but-3-enyldithiolan-3-yl)-3-methylbutan-1-amine.

Molecular Properties

• Compound Name: 4-(5-but-3-enyldithiolan-3-yl)-3-methylbutan-1-amine
• PubChem CID: 152964421
• Molecular Formula: C₁₂H₂₃NS₂
• Molecular Weight: 245.46 g/mol
• Exact Mass: 245.13
• IUPAC Name: 4-(5-but-3-enyldithiolan-3-yl)-3-methylbutan-1-amine
• SMILES: C=CCCC1CC(CC(C)CCN)SS1
• InChI: InChI=1S/C12H23NS2/c1-3-4-5-11-9-12(15-14-11)8-10(2)6-7-13/h3,10-12H,1,4-9,13H2,2H3
• InChIKey: URFPCPZYHJLVIO-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 26.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	245.46
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(5-but-3-enyldithiolan-3-yl)-3-methylbutan-1-amine?

The IUPAC name of 4-(5-but-3-enyldithiolan-3-yl)-3-methylbutan-1-amine (CID 152964421) is 4-(5-but-3-enyldithiolan-3-yl)-3-methylbutan-1-amine.

What is the SMILES notation for 4-(5-but-3-enyldithiolan-3-yl)-3-methylbutan-1-amine?

The canonical SMILES for 4-(5-but-3-enyldithiolan-3-yl)-3-methylbutan-1-amine is C=CCCC1CC(CC(C)CCN)SS1.

What is the InChIKey of 4-(5-but-3-enyldithiolan-3-yl)-3-methylbutan-1-amine?

The InChIKey is URFPCPZYHJLVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS2/c1-3-4-5-11-9-12(15-14-11)8-10(2)6-7-13/h3,10-12H,1,4-9,13H2,2H3.

What are the key properties of 4-(5-but-3-enyldithiolan-3-yl)-3-methylbutan-1-amine?

4-(5-but-3-enyldithiolan-3-yl)-3-methylbutan-1-amine has a molecular weight of 245.46 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-but-3-enyldithiolan-3-yl)-3-methylbutan-1-amine is sourced from PubChem (CID 152964421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152964421 — identifiers, structure, computed properties (public domain)

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