prop-2-enyl 3,3,3-trifluoropropanedithioate

C6H7F3S2 — CID 88813311

IUPACprop-2-enyl 3,3,3-trifluoropropanedithioate
SMILESC=CCSC(=S)CC(F)(F)F
InChIInChI=1S/C6H7F3S2/c1-2-3-11-5(10)4-6(7,8)9/h2H,1,3-4H2
InChIKeyBVJBJYPXUGIJER-UHFFFAOYSA-N
MW200.25 g/mol
LogP3.19
Rot. Bonds3

About prop-2-enyl 3,3,3-trifluoropropanedithioate

prop-2-enyl 3,3,3-trifluoropropanedithioate (PubChem CID 88813311) has the molecular formula C6H7F3S2 and a molecular weight of 200.25 g/mol. Its IUPAC name is prop-2-enyl 3,3,3-trifluoropropanedithioate.

Molecular Properties

Compound Nameprop-2-enyl 3,3,3-trifluoropropanedithioate
PubChem CID88813311
Molecular FormulaC6H7F3S2
Molecular Weight200.25 g/mol
Exact Mass199.99
IUPAC Nameprop-2-enyl 3,3,3-trifluoropropanedithioate
SMILESC=CCSC(=S)CC(F)(F)F
InChIInChI=1S/C6H7F3S2/c1-2-3-11-5(10)4-6(7,8)9/h2H,1,3-4H2
InChIKeyBVJBJYPXUGIJER-UHFFFAOYSA-N
XLogP3.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.25
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze prop-2-enyl 3,3,3-trifluoropropanedithioate 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 prop-2-enyl 3,3,3-trifluoropropanedithioate?
The IUPAC name of prop-2-enyl 3,3,3-trifluoropropanedithioate (CID 88813311) is prop-2-enyl 3,3,3-trifluoropropanedithioate.
What is the SMILES notation for prop-2-enyl 3,3,3-trifluoropropanedithioate?
The canonical SMILES for prop-2-enyl 3,3,3-trifluoropropanedithioate is C=CCSC(=S)CC(F)(F)F.
What is the InChIKey of prop-2-enyl 3,3,3-trifluoropropanedithioate?
The InChIKey is BVJBJYPXUGIJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3S2/c1-2-3-11-5(10)4-6(7,8)9/h2H,1,3-4H2.
What are the key properties of prop-2-enyl 3,3,3-trifluoropropanedithioate?
prop-2-enyl 3,3,3-trifluoropropanedithioate has a molecular weight of 200.25 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3,3,3-trifluoropropanedithioate is sourced from PubChem (CID 88813311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).