[(3Z,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl] thiohypofluorite

C9H11F3S — CID 134242094

IUPAC[(3Z,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl] thiohypofluorite
SMILESC=C(/C=C\C(=C/C)C(C)(F)F)SF
InChIInChI=1S/C9H11F3S/c1-4-8(9(3,10)11)6-5-7(2)13-12/h4-6H,2H2,1,3H3/b6-5-,8-4+
InChIKeyAAYPJSAECTWXFW-QNMAEOQASA-N
MW208.25 g/mol
LogP4.28
Rot. Bonds4

About [(3Z,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl] thiohypofluorite

[(3Z,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl] thiohypofluorite (PubChem CID 134242094) has the molecular formula C9H11F3S and a molecular weight of 208.25 g/mol. Its IUPAC name is [(3Z,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl] thiohypofluorite.

Molecular Properties

Compound Name[(3Z,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl] thiohypofluorite
PubChem CID134242094
Molecular FormulaC9H11F3S
Molecular Weight208.25 g/mol
Exact Mass208.05
IUPAC Name[(3Z,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl] thiohypofluorite
SMILESC=C(/C=C\C(=C/C)C(C)(F)F)SF
InChIInChI=1S/C9H11F3S/c1-4-8(9(3,10)11)6-5-7(2)13-12/h4-6H,2H2,1,3H3/b6-5-,8-4+
InChIKeyAAYPJSAECTWXFW-QNMAEOQASA-N
XLogP4.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(3Z,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl] thiohypofluorite 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 [(3Z,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl] thiohypofluorite?
The IUPAC name of [(3Z,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl] thiohypofluorite (CID 134242094) is [(3Z,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl] thiohypofluorite.
What is the SMILES notation for [(3Z,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl] thiohypofluorite?
The canonical SMILES for [(3Z,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl] thiohypofluorite is C=C(/C=C\C(=C/C)C(C)(F)F)SF.
What is the InChIKey of [(3Z,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl] thiohypofluorite?
The InChIKey is AAYPJSAECTWXFW-QNMAEOQASA-N. The full InChI is InChI=1S/C9H11F3S/c1-4-8(9(3,10)11)6-5-7(2)13-12/h4-6H,2H2,1,3H3/b6-5-,8-4+.
What are the key properties of [(3Z,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl] thiohypofluorite?
[(3Z,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl] thiohypofluorite has a molecular weight of 208.25 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl] thiohypofluorite is sourced from PubChem (CID 134242094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).