(3S)-6-methyl-4,5-dimethylidene-1-methylsulfanyloctan-3-amine

C₁₂H₂₃NS — CID 88555257

About (3S)-6-methyl-4,5-dimethylidene-1-methylsulfanyloctan-3-amine

(3S)-6-methyl-4,5-dimethylidene-1-methylsulfanyloctan-3-amine (PubChem CID 88555257) has the molecular formula C₁₂H₂₃NS and a molecular weight of 213.39 g/mol. Its IUPAC name is (3S)-6-methyl-4,5-dimethylidene-1-methylsulfanyloctan-3-amine.

Molecular Properties

• Compound Name: (3S)-6-methyl-4,5-dimethylidene-1-methylsulfanyloctan-3-amine
• PubChem CID: 88555257
• Molecular Formula: C₁₂H₂₃NS
• Molecular Weight: 213.39 g/mol
• Exact Mass: 213.16
• IUPAC Name: (3S)-6-methyl-4,5-dimethylidene-1-methylsulfanyloctan-3-amine
• SMILES: C=C(C(=C)[C@@H](N)CCSC)C(C)CC
• InChI: InChI=1S/C12H23NS/c1-6-9(2)10(3)11(4)12(13)7-8-14-5/h9,12H,3-4,6-8,13H2,1-2,5H3/t9?,12-/m0/s1
• InChIKey: QGZSPZSFHQSEBH-ACGXKRRESA-N
• XLogP: 3.23
• TPSA: 26.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	213.39
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-6-methyl-4,5-dimethylidene-1-methylsulfanyloctan-3-amine?

The IUPAC name of (3S)-6-methyl-4,5-dimethylidene-1-methylsulfanyloctan-3-amine (CID 88555257) is (3S)-6-methyl-4,5-dimethylidene-1-methylsulfanyloctan-3-amine.

What is the SMILES notation for (3S)-6-methyl-4,5-dimethylidene-1-methylsulfanyloctan-3-amine?

The canonical SMILES for (3S)-6-methyl-4,5-dimethylidene-1-methylsulfanyloctan-3-amine is C=C(C(=C)[C@@H](N)CCSC)C(C)CC.

What is the InChIKey of (3S)-6-methyl-4,5-dimethylidene-1-methylsulfanyloctan-3-amine?

The InChIKey is QGZSPZSFHQSEBH-ACGXKRRESA-N. The full InChI is InChI=1S/C12H23NS/c1-6-9(2)10(3)11(4)12(13)7-8-14-5/h9,12H,3-4,6-8,13H2,1-2,5H3/t9?,12-/m0/s1.

What are the key properties of (3S)-6-methyl-4,5-dimethylidene-1-methylsulfanyloctan-3-amine?

(3S)-6-methyl-4,5-dimethylidene-1-methylsulfanyloctan-3-amine has a molecular weight of 213.39 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-6-methyl-4,5-dimethylidene-1-methylsulfanyloctan-3-amine is sourced from PubChem (CID 88555257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 88555257 — identifiers, structure, computed properties (public domain)

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