S-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl] 2,2,2-trifluoroethanethioate

C17H23F3OS — CID 10664326

IUPACS-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl] 2,2,2-trifluoroethanethioate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCSC(=O)C(F)(F)F
InChIInChI=1S/C17H23F3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-16(21)17(18,19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-15H2,1H3/b4-3-,7-6-,10-9-,13-12-
InChIKeyVXYIAPJEKGQTTO-LTKCOYKYSA-N
MW332.43 g/mol
LogP6.00
Rot. Bonds10

About S-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl] 2,2,2-trifluoroethanethioate

S-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl] 2,2,2-trifluoroethanethioate (PubChem CID 10664326) has the molecular formula C17H23F3OS and a molecular weight of 332.43 g/mol. Its IUPAC name is S-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl] 2,2,2-trifluoroethanethioate.

Molecular Properties

Compound NameS-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl] 2,2,2-trifluoroethanethioate
PubChem CID10664326
Molecular FormulaC17H23F3OS
Molecular Weight332.43 g/mol
Exact Mass332.14
IUPAC NameS-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl] 2,2,2-trifluoroethanethioate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCSC(=O)C(F)(F)F
InChIInChI=1S/C17H23F3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-16(21)17(18,19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-15H2,1H3/b4-3-,7-6-,10-9-,13-12-
InChIKeyVXYIAPJEKGQTTO-LTKCOYKYSA-N
XLogP6.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.43
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl] 2,2,2-trifluoroethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl] 2,2,2-trifluoroethanethioate?
The IUPAC name of S-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl] 2,2,2-trifluoroethanethioate (CID 10664326) is S-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl] 2,2,2-trifluoroethanethioate.
What is the SMILES notation for S-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl] 2,2,2-trifluoroethanethioate?
The canonical SMILES for S-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl] 2,2,2-trifluoroethanethioate is CC/C=C\C/C=C\C/C=C\C/C=C\CCSC(=O)C(F)(F)F.
What is the InChIKey of S-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl] 2,2,2-trifluoroethanethioate?
The InChIKey is VXYIAPJEKGQTTO-LTKCOYKYSA-N. The full InChI is InChI=1S/C17H23F3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-16(21)17(18,19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-15H2,1H3/b4-3-,7-6-,10-9-,13-12-.
What are the key properties of S-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl] 2,2,2-trifluoroethanethioate?
S-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl] 2,2,2-trifluoroethanethioate has a molecular weight of 332.43 g/mol, XLogP of 6.00, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl] 2,2,2-trifluoroethanethioate is sourced from PubChem (CID 10664326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).