4-di(propan-2-yloxy)phosphoryl-3,3-dimethyl-4-methylsulfanylbut-1-ene

C₁₃H₂₇O₃PS — CID 15254083

About 4-di(propan-2-yloxy)phosphoryl-3,3-dimethyl-4-methylsulfanylbut-1-ene

4-di(propan-2-yloxy)phosphoryl-3,3-dimethyl-4-methylsulfanylbut-1-ene (PubChem CID 15254083) has the molecular formula C₁₃H₂₇O₃PS and a molecular weight of 294.40 g/mol. Its IUPAC name is 4-di(propan-2-yloxy)phosphoryl-3,3-dimethyl-4-methylsulfanylbut-1-ene.

Molecular Properties

• Compound Name: 4-di(propan-2-yloxy)phosphoryl-3,3-dimethyl-4-methylsulfanylbut-1-ene
• PubChem CID: 15254083
• Molecular Formula: C₁₃H₂₇O₃PS
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.14
• IUPAC Name: 4-di(propan-2-yloxy)phosphoryl-3,3-dimethyl-4-methylsulfanylbut-1-ene
• SMILES: C=CC(C)(C)C(SC)P(=O)(OC(C)C)OC(C)C
• InChI: InChI=1S/C13H27O3PS/c1-9-13(6,7)12(18-8)17(14,15-10(2)3)16-11(4)5/h9-12H,1H2,2-8H3
• InChIKey: QIRAKDCJLXDIKY-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 35.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	294.40
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-di(propan-2-yloxy)phosphoryl-3,3-dimethyl-4-methylsulfanylbut-1-ene?

The IUPAC name of 4-di(propan-2-yloxy)phosphoryl-3,3-dimethyl-4-methylsulfanylbut-1-ene (CID 15254083) is 4-di(propan-2-yloxy)phosphoryl-3,3-dimethyl-4-methylsulfanylbut-1-ene.

What is the SMILES notation for 4-di(propan-2-yloxy)phosphoryl-3,3-dimethyl-4-methylsulfanylbut-1-ene?

The canonical SMILES for 4-di(propan-2-yloxy)phosphoryl-3,3-dimethyl-4-methylsulfanylbut-1-ene is C=CC(C)(C)C(SC)P(=O)(OC(C)C)OC(C)C.

What is the InChIKey of 4-di(propan-2-yloxy)phosphoryl-3,3-dimethyl-4-methylsulfanylbut-1-ene?

The InChIKey is QIRAKDCJLXDIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27O3PS/c1-9-13(6,7)12(18-8)17(14,15-10(2)3)16-11(4)5/h9-12H,1H2,2-8H3.

What are the key properties of 4-di(propan-2-yloxy)phosphoryl-3,3-dimethyl-4-methylsulfanylbut-1-ene?

4-di(propan-2-yloxy)phosphoryl-3,3-dimethyl-4-methylsulfanylbut-1-ene has a molecular weight of 294.40 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-di(propan-2-yloxy)phosphoryl-3,3-dimethyl-4-methylsulfanylbut-1-ene is sourced from PubChem (CID 15254083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15254083 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.