1,1,1-trifluoro-3-octadeca-2,6,9,12,15-pentaenylsulfanylpropan-2-one

Name: 1,1,1-trifluoro-3-octadeca-2,6,9,12,15-pentaenylsulfanylpropan-2-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₁H₂₉F₃OS — CID 90874363

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC1,1,1-trifluoro-3-octadeca-2,6,9,12,15-pentaenylsulfanylpropan-2-one

SMILESCCC=CCC=CCC=CCC=CCCC=CCSCC(=O)C(F)(F)F

InChIInChI=1S/C21H29F3OS/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/h3-4,6-7,9-10,12-13,16-17H,2,5,8,11,14-15,18-19H2,1H3

InChIKeyRBPYIYOPSGHFQG-UHFFFAOYSA-N

MW386.52 g/mol

LogP6.99

Rot. Bonds14

About 1,1,1-trifluoro-3-octadeca-2,6,9,12,15-pentaenylsulfanylpropan-2-one

1,1,1-trifluoro-3-octadeca-2,6,9,12,15-pentaenylsulfanylpropan-2-one (PubChem CID 90874363) has the molecular formula C₂₁H₂₉F₃OS and a molecular weight of 386.52 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-octadeca-2,6,9,12,15-pentaenylsulfanylpropan-2-one.

Molecular Properties

Compound Name	1,1,1-trifluoro-3-octadeca-2,6,9,12,15-pentaenylsulfanylpropan-2-one
PubChem CID	90874363
Molecular Formula	C₂₁H₂₉F₃OS
Molecular Weight	386.52 g/mol
Exact Mass	386.19
IUPAC Name	1,1,1-trifluoro-3-octadeca-2,6,9,12,15-pentaenylsulfanylpropan-2-one
SMILES	CCC=CCC=CCC=CCC=CCCC=CCSCC(=O)C(F)(F)F
InChI	InChI=1S/C21H29F3OS/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/h3-4,6-7,9-10,12-13,16-17H,2,5,8,11,14-15,18-19H2,1H3
InChIKey	RBPYIYOPSGHFQG-UHFFFAOYSA-N
XLogP	6.99
TPSA	17.07 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	14
Heavy Atoms	26
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.52
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-octadeca-2,6,9,12,15-pentaenylsulfanylpropan-2-one?

The IUPAC name of 1,1,1-trifluoro-3-octadeca-2,6,9,12,15-pentaenylsulfanylpropan-2-one (CID 90874363) is 1,1,1-trifluoro-3-octadeca-2,6,9,12,15-pentaenylsulfanylpropan-2-one.

What is the SMILES notation for 1,1,1-trifluoro-3-octadeca-2,6,9,12,15-pentaenylsulfanylpropan-2-one?

The canonical SMILES for 1,1,1-trifluoro-3-octadeca-2,6,9,12,15-pentaenylsulfanylpropan-2-one is CCC=CCC=CCC=CCC=CCCC=CCSCC(=O)C(F)(F)F.

What is the InChIKey of 1,1,1-trifluoro-3-octadeca-2,6,9,12,15-pentaenylsulfanylpropan-2-one?

The InChIKey is RBPYIYOPSGHFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3OS/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/h3-4,6-7,9-10,12-13,16-17H,2,5,8,11,14-15,18-19H2,1H3.

What are the key properties of 1,1,1-trifluoro-3-octadeca-2,6,9,12,15-pentaenylsulfanylpropan-2-one?

1,1,1-trifluoro-3-octadeca-2,6,9,12,15-pentaenylsulfanylpropan-2-one has a molecular weight of 386.52 g/mol, XLogP of 6.99, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-3-octadeca-2,6,9,12,15-pentaenylsulfanylpropan-2-one is sourced from PubChem (CID 90874363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 90874363 — identifiers, structure, computed properties (public domain)

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