2-[3-methyl-3-(2-methylpropoxy)butyl]sulfanylbutanedial

C₁₃H₂₄O₃S — CID 122462108

About 2-[3-methyl-3-(2-methylpropoxy)butyl]sulfanylbutanedial

2-[3-methyl-3-(2-methylpropoxy)butyl]sulfanylbutanedial (PubChem CID 122462108) has the molecular formula C₁₃H₂₄O₃S and a molecular weight of 260.40 g/mol. Its IUPAC name is 2-[3-methyl-3-(2-methylpropoxy)butyl]sulfanylbutanedial.

Molecular Properties

• Compound Name: 2-[3-methyl-3-(2-methylpropoxy)butyl]sulfanylbutanedial
• PubChem CID: 122462108
• Molecular Formula: C₁₃H₂₄O₃S
• Molecular Weight: 260.40 g/mol
• Exact Mass: 260.14
• IUPAC Name: 2-[3-methyl-3-(2-methylpropoxy)butyl]sulfanylbutanedial
• SMILES: CC(C)COC(C)(C)CCSC(C=O)CC=O
• InChI: InChI=1S/C13H24O3S/c1-11(2)10-16-13(3,4)6-8-17-12(9-15)5-7-14/h7,9,11-12H,5-6,8,10H2,1-4H3
• InChIKey: BOYSZSVDGFPNBK-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 43.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	260.40
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-3-(2-methylpropoxy)butyl]sulfanylbutanedial?

The IUPAC name of 2-[3-methyl-3-(2-methylpropoxy)butyl]sulfanylbutanedial (CID 122462108) is 2-[3-methyl-3-(2-methylpropoxy)butyl]sulfanylbutanedial.

What is the SMILES notation for 2-[3-methyl-3-(2-methylpropoxy)butyl]sulfanylbutanedial?

The canonical SMILES for 2-[3-methyl-3-(2-methylpropoxy)butyl]sulfanylbutanedial is CC(C)COC(C)(C)CCSC(C=O)CC=O.

What is the InChIKey of 2-[3-methyl-3-(2-methylpropoxy)butyl]sulfanylbutanedial?

The InChIKey is BOYSZSVDGFPNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S/c1-11(2)10-16-13(3,4)6-8-17-12(9-15)5-7-14/h7,9,11-12H,5-6,8,10H2,1-4H3.

What are the key properties of 2-[3-methyl-3-(2-methylpropoxy)butyl]sulfanylbutanedial?

2-[3-methyl-3-(2-methylpropoxy)butyl]sulfanylbutanedial has a molecular weight of 260.40 g/mol, XLogP of 2.72, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-methyl-3-(2-methylpropoxy)butyl]sulfanylbutanedial is sourced from PubChem (CID 122462108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122462108 — identifiers, structure, computed properties (public domain)

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