8-[2,4-bis(sulfanylidene)pyrimidin-1-yl]octyl prop-2-enoate

C₁₅H₂₂N₂O₂S₂ — CID 166946624

About 8-[2,4-bis(sulfanylidene)pyrimidin-1-yl]octyl prop-2-enoate

8-[2,4-bis(sulfanylidene)pyrimidin-1-yl]octyl prop-2-enoate (PubChem CID 166946624) has the molecular formula C₁₅H₂₂N₂O₂S₂ and a molecular weight of 326.49 g/mol. Its IUPAC name is 8-[2,4-bis(sulfanylidene)pyrimidin-1-yl]octyl prop-2-enoate.

Molecular Properties

• Compound Name: 8-[2,4-bis(sulfanylidene)pyrimidin-1-yl]octyl prop-2-enoate
• PubChem CID: 166946624
• Molecular Formula: C₁₅H₂₂N₂O₂S₂
• Molecular Weight: 326.49 g/mol
• Exact Mass: 326.11
• IUPAC Name: 8-[2,4-bis(sulfanylidene)pyrimidin-1-yl]octyl prop-2-enoate
• SMILES: C=CC(=O)OCCCCCCCCn1ccc(=S)[nH]c1=S
• InChI: InChI=1S/C15H22N2O2S2/c1-2-14(18)19-12-8-6-4-3-5-7-10-17-11-9-13(20)16-15(17)21/h2,9,11H,1,3-8,10,12H2,(H,16,20,21)
• InChIKey: BXGRWTKDQOVIIW-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 47.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.49
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2,4-bis(sulfanylidene)pyrimidin-1-yl]octyl prop-2-enoate?

The IUPAC name of 8-[2,4-bis(sulfanylidene)pyrimidin-1-yl]octyl prop-2-enoate (CID 166946624) is 8-[2,4-bis(sulfanylidene)pyrimidin-1-yl]octyl prop-2-enoate.

What is the SMILES notation for 8-[2,4-bis(sulfanylidene)pyrimidin-1-yl]octyl prop-2-enoate?

The canonical SMILES for 8-[2,4-bis(sulfanylidene)pyrimidin-1-yl]octyl prop-2-enoate is C=CC(=O)OCCCCCCCCn1ccc(=S)[nH]c1=S.

What is the InChIKey of 8-[2,4-bis(sulfanylidene)pyrimidin-1-yl]octyl prop-2-enoate?

The InChIKey is BXGRWTKDQOVIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-2-14(18)19-12-8-6-4-3-5-7-10-17-11-9-13(20)16-15(17)21/h2,9,11H,1,3-8,10,12H2,(H,16,20,21).

What are the key properties of 8-[2,4-bis(sulfanylidene)pyrimidin-1-yl]octyl prop-2-enoate?

8-[2,4-bis(sulfanylidene)pyrimidin-1-yl]octyl prop-2-enoate has a molecular weight of 326.49 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2,4-bis(sulfanylidene)pyrimidin-1-yl]octyl prop-2-enoate is sourced from PubChem (CID 166946624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166946624 — identifiers, structure, computed properties (public domain)

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