5-[[(2E,6E)-11-[(E)-5-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]pent-3-enyl]heptadeca-2,6-dienoxy]methyl]-1,3-oxathiolane-2-thione

C30H48O4S4 — CID 134272400

About 5-[[(2E,6E)-11-[(E)-5-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]pent-3-enyl]heptadeca-2,6-dienoxy]methyl]-1,3-oxathiolane-2-thione

5-[[(2E,6E)-11-[(E)-5-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]pent-3-enyl]heptadeca-2,6-dienoxy]methyl]-1,3-oxathiolane-2-thione (PubChem CID 134272400) has the molecular formula C30H48O4S4 and a molecular weight of 600.98 g/mol. Its IUPAC name is 5-[[(2E,6E)-11-[(E)-5-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]pent-3-enyl]heptadeca-2,6-dienoxy]methyl]-1,3-oxathiolane-2-thione.

Molecular Properties

• Compound Name: 5-[[(2E,6E)-11-[(E)-5-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]pent-3-enyl]heptadeca-2,6-dienoxy]methyl]-1,3-oxathiolane-2-thione
• PubChem CID: 134272400
• Molecular Formula: C30H48O4S4
• Molecular Weight: 600.98 g/mol
• Exact Mass: 600.24
• IUPAC Name: 5-[[(2E,6E)-11-[(E)-5-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]pent-3-enyl]heptadeca-2,6-dienoxy]methyl]-1,3-oxathiolane-2-thione
• SMILES: CCCCCCC(CC/C=C/COCC1CSC(=S)O1)CCC/C=C/CC/C=C/COCC1CSC(=S)O1
• InChI: InChI=1S/C30H48O4S4/c1-2-3-4-12-17-26(19-14-11-16-21-32-23-28-25-38-30(36)34-28)18-13-9-7-5-6-8-10-15-20-31-22-27-24-37-29(35)33-27/h5,7,10-11,15-16,26-28H,2-4,6,8-9,12-14,17-25H2,1H3/b7-5+,15-10+,16-11+
• InChIKey: BVJDGDHTJIRMHM-MWILOOAASA-N
• XLogP: 8.84
• TPSA: 36.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.98
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(2E,6E)-11-[(E)-5-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]pent-3-enyl]heptadeca-2,6-dienoxy]methyl]-1,3-oxathiolane-2-thione?

The IUPAC name of 5-[[(2E,6E)-11-[(E)-5-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]pent-3-enyl]heptadeca-2,6-dienoxy]methyl]-1,3-oxathiolane-2-thione (CID 134272400) is 5-[[(2E,6E)-11-[(E)-5-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]pent-3-enyl]heptadeca-2,6-dienoxy]methyl]-1,3-oxathiolane-2-thione.

What is the SMILES notation for 5-[[(2E,6E)-11-[(E)-5-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]pent-3-enyl]heptadeca-2,6-dienoxy]methyl]-1,3-oxathiolane-2-thione?

The canonical SMILES for 5-[[(2E,6E)-11-[(E)-5-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]pent-3-enyl]heptadeca-2,6-dienoxy]methyl]-1,3-oxathiolane-2-thione is CCCCCCC(CC/C=C/COCC1CSC(=S)O1)CCC/C=C/CC/C=C/COCC1CSC(=S)O1.

What is the InChIKey of 5-[[(2E,6E)-11-[(E)-5-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]pent-3-enyl]heptadeca-2,6-dienoxy]methyl]-1,3-oxathiolane-2-thione?

The InChIKey is BVJDGDHTJIRMHM-MWILOOAASA-N. The full InChI is InChI=1S/C30H48O4S4/c1-2-3-4-12-17-26(19-14-11-16-21-32-23-28-25-38-30(36)34-28)18-13-9-7-5-6-8-10-15-20-31-22-27-24-37-29(35)33-27/h5,7,10-11,15-16,26-28H,2-4,6,8-9,12-14,17-25H2,1H3/b7-5+,15-10+,16-11+.

What are the key properties of 5-[[(2E,6E)-11-[(E)-5-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]pent-3-enyl]heptadeca-2,6-dienoxy]methyl]-1,3-oxathiolane-2-thione?

5-[[(2E,6E)-11-[(E)-5-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]pent-3-enyl]heptadeca-2,6-dienoxy]methyl]-1,3-oxathiolane-2-thione has a molecular weight of 600.98 g/mol, XLogP of 8.84, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2E,6E)-11-[(E)-5-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]pent-3-enyl]heptadeca-2,6-dienoxy]methyl]-1,3-oxathiolane-2-thione is sourced from PubChem (CID 134272400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).