6-methyl-N-(3-methylsulfanylbutyl)hept-5-en-2-amine

C₁₃H₂₇NS — CID 115716078

About 6-methyl-N-(3-methylsulfanylbutyl)hept-5-en-2-amine

6-methyl-N-(3-methylsulfanylbutyl)hept-5-en-2-amine (PubChem CID 115716078) has the molecular formula C₁₃H₂₇NS and a molecular weight of 229.43 g/mol. Its IUPAC name is 6-methyl-N-(3-methylsulfanylbutyl)hept-5-en-2-amine.

Molecular Properties

• Compound Name: 6-methyl-N-(3-methylsulfanylbutyl)hept-5-en-2-amine
• PubChem CID: 115716078
• Molecular Formula: C₁₃H₂₇NS
• Molecular Weight: 229.43 g/mol
• Exact Mass: 229.19
• IUPAC Name: 6-methyl-N-(3-methylsulfanylbutyl)hept-5-en-2-amine
• SMILES: CSC(C)CCNC(C)CCC=C(C)C
• InChI: InChI=1S/C13H27NS/c1-11(2)7-6-8-12(3)14-10-9-13(4)15-5/h7,12-14H,6,8-10H2,1-5H3
• InChIKey: SITRPBZGORGLDM-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	229.43
LogP ≤ 5	3.85
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 6-methyl-N-(3-methylsulfanylbutyl)hept-5-en-2-amine?

The IUPAC name of 6-methyl-N-(3-methylsulfanylbutyl)hept-5-en-2-amine (CID 115716078) is 6-methyl-N-(3-methylsulfanylbutyl)hept-5-en-2-amine.

What is the SMILES notation for 6-methyl-N-(3-methylsulfanylbutyl)hept-5-en-2-amine?

The canonical SMILES for 6-methyl-N-(3-methylsulfanylbutyl)hept-5-en-2-amine is CSC(C)CCNC(C)CCC=C(C)C.

What is the InChIKey of 6-methyl-N-(3-methylsulfanylbutyl)hept-5-en-2-amine?

The InChIKey is SITRPBZGORGLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NS/c1-11(2)7-6-8-12(3)14-10-9-13(4)15-5/h7,12-14H,6,8-10H2,1-5H3.

What are the key properties of 6-methyl-N-(3-methylsulfanylbutyl)hept-5-en-2-amine?

6-methyl-N-(3-methylsulfanylbutyl)hept-5-en-2-amine has a molecular weight of 229.43 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-N-(3-methylsulfanylbutyl)hept-5-en-2-amine is sourced from PubChem (CID 115716078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 115716078 — identifiers, structure, computed properties (public domain)

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