(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaene-1-thiol;1,1,1-trifluoro-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one

C39H57F3OS2 — CID 160600846

About (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaene-1-thiol;1,1,1-trifluoro-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one

(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaene-1-thiol;1,1,1-trifluoro-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one (PubChem CID 160600846) has the molecular formula C39H57F3OS2 and a molecular weight of 663.01 g/mol. Its IUPAC name is (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaene-1-thiol;1,1,1-trifluoro-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one.

Molecular Properties

• Compound Name: (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaene-1-thiol;1,1,1-trifluoro-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one
• PubChem CID: 160600846
• Molecular Formula: C39H57F3OS2
• Molecular Weight: 663.01 g/mol
• Exact Mass: 662.38
• IUPAC Name: (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaene-1-thiol;1,1,1-trifluoro-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCS.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCSCC(=O)C(F)(F)F
• InChI: InChI=1S/C21H29F3OS.C18H28S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-20(25)21(22,23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3;3-4,6-7,9-10,12-13,15-16,19H,2,5,8,11,14,17-18H2,1H3/b2*4-3-,7-6-,10-9-,13-12-,16-15-
• InChIKey: REGCUYHRMHFUFD-GXEFYHESSA-N
• XLogP: 13.05
• TPSA: 17.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 25
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.01
LogP ≤ 5	13.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaene-1-thiol;1,1,1-trifluoro-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one?

The IUPAC name of (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaene-1-thiol;1,1,1-trifluoro-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one (CID 160600846) is (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaene-1-thiol;1,1,1-trifluoro-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one.

What is the SMILES notation for (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaene-1-thiol;1,1,1-trifluoro-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one?

The canonical SMILES for (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaene-1-thiol;1,1,1-trifluoro-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCS.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCSCC(=O)C(F)(F)F.

What is the InChIKey of (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaene-1-thiol;1,1,1-trifluoro-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one?

The InChIKey is REGCUYHRMHFUFD-GXEFYHESSA-N. The full InChI is InChI=1S/C21H29F3OS.C18H28S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-20(25)21(22,23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3;3-4,6-7,9-10,12-13,15-16,19H,2,5,8,11,14,17-18H2,1H3/b2*4-3-,7-6-,10-9-,13-12-,16-15-.

What are the key properties of (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaene-1-thiol;1,1,1-trifluoro-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one?

(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaene-1-thiol;1,1,1-trifluoro-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one has a molecular weight of 663.01 g/mol, XLogP of 13.05, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaene-1-thiol;1,1,1-trifluoro-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one is sourced from PubChem (CID 160600846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).