N-(2-methyl-3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine

C₁₂H₂₁NS — CID 63964624

About N-(2-methyl-3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine

N-(2-methyl-3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine (PubChem CID 63964624) has the molecular formula C₁₂H₂₁NS and a molecular weight of 211.37 g/mol. Its IUPAC name is N-(2-methyl-3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine.

Molecular Properties

• Compound Name: N-(2-methyl-3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine
• PubChem CID: 63964624
• Molecular Formula: C₁₂H₂₁NS
• Molecular Weight: 211.37 g/mol
• Exact Mass: 211.14
• IUPAC Name: N-(2-methyl-3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine
• SMILES: CSCC(C)CNC1CC2CC=CC21
• InChI: InChI=1S/C12H21NS/c1-9(8-14-2)7-13-12-6-10-4-3-5-11(10)12/h3,5,9-13H,4,6-8H2,1-2H3
• InChIKey: BNDTZYGPALHWNQ-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	211.37
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
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-(2-methyl-3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine?

The IUPAC name of N-(2-methyl-3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine (CID 63964624) is N-(2-methyl-3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine.

What is the SMILES notation for N-(2-methyl-3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine?

The canonical SMILES for N-(2-methyl-3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine is CSCC(C)CNC1CC2CC=CC21.

What is the InChIKey of N-(2-methyl-3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine?

The InChIKey is BNDTZYGPALHWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NS/c1-9(8-14-2)7-13-12-6-10-4-3-5-11(10)12/h3,5,9-13H,4,6-8H2,1-2H3.

What are the key properties of N-(2-methyl-3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine?

N-(2-methyl-3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine has a molecular weight of 211.37 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methyl-3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine is sourced from PubChem (CID 63964624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 63964624 — identifiers, structure, computed properties (public domain)

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