N-but-3-enyl-N-methyl-3-methylsulfanylbut-3-en-1-amine

C₁₀H₁₉NS — CID 139357838

About N-but-3-enyl-N-methyl-3-methylsulfanylbut-3-en-1-amine

N-but-3-enyl-N-methyl-3-methylsulfanylbut-3-en-1-amine (PubChem CID 139357838) has the molecular formula C₁₀H₁₉NS and a molecular weight of 185.34 g/mol. Its IUPAC name is N-but-3-enyl-N-methyl-3-methylsulfanylbut-3-en-1-amine.

Molecular Properties

• Compound Name: N-but-3-enyl-N-methyl-3-methylsulfanylbut-3-en-1-amine
• PubChem CID: 139357838
• Molecular Formula: C₁₀H₁₉NS
• Molecular Weight: 185.34 g/mol
• Exact Mass: 185.12
• IUPAC Name: N-but-3-enyl-N-methyl-3-methylsulfanylbut-3-en-1-amine
• SMILES: C=CCCN(C)CCC(=C)SC
• InChI: InChI=1S/C10H19NS/c1-5-6-8-11(3)9-7-10(2)12-4/h5H,1-2,6-9H2,3-4H3
• InChIKey: OBGKBDIQWRJNNJ-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	185.34
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-N-methyl-3-methylsulfanylbut-3-en-1-amine?

The IUPAC name of N-but-3-enyl-N-methyl-3-methylsulfanylbut-3-en-1-amine (CID 139357838) is N-but-3-enyl-N-methyl-3-methylsulfanylbut-3-en-1-amine.

What is the SMILES notation for N-but-3-enyl-N-methyl-3-methylsulfanylbut-3-en-1-amine?

The canonical SMILES for N-but-3-enyl-N-methyl-3-methylsulfanylbut-3-en-1-amine is C=CCCN(C)CCC(=C)SC.

What is the InChIKey of N-but-3-enyl-N-methyl-3-methylsulfanylbut-3-en-1-amine?

The InChIKey is OBGKBDIQWRJNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NS/c1-5-6-8-11(3)9-7-10(2)12-4/h5H,1-2,6-9H2,3-4H3.

What are the key properties of N-but-3-enyl-N-methyl-3-methylsulfanylbut-3-en-1-amine?

N-but-3-enyl-N-methyl-3-methylsulfanylbut-3-en-1-amine has a molecular weight of 185.34 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-but-3-enyl-N-methyl-3-methylsulfanylbut-3-en-1-amine is sourced from PubChem (CID 139357838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139357838 — identifiers, structure, computed properties (public domain)

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