ethyl 2-(benzyldisulfanyl)-2,2-difluoroacetate

C11H12F2O2S2 — CID 132821476

IUPACethyl 2-(benzyldisulfanyl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)SSCc1ccccc1
InChIInChI=1S/C11H12F2O2S2/c1-2-15-10(14)11(12,13)17-16-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyLQHFBBKQZLZBQZ-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.72
Rot. Bonds6

About ethyl 2-(benzyldisulfanyl)-2,2-difluoroacetate

ethyl 2-(benzyldisulfanyl)-2,2-difluoroacetate (PubChem CID 132821476) has the molecular formula C11H12F2O2S2 and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl 2-(benzyldisulfanyl)-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-(benzyldisulfanyl)-2,2-difluoroacetate
PubChem CID132821476
Molecular FormulaC11H12F2O2S2
Molecular Weight278.35 g/mol
Exact Mass278.02
IUPAC Nameethyl 2-(benzyldisulfanyl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)SSCc1ccccc1
InChIInChI=1S/C11H12F2O2S2/c1-2-15-10(14)11(12,13)17-16-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyLQHFBBKQZLZBQZ-UHFFFAOYSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(benzyldisulfanyl)-2,2-difluoroacetate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-benzhydrylsulfanyl-2,2-difluoroacetate
CID 59639402
ethyl (2S)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
CID 56840522
diethyl 2-benzyl-2-(1,1,2,2-tetrafluoroethylsulfanyl)propanedioate
CID 162434655
ethyl 2,2-difluoro-3-oxo-5-phenylpentanoate
CID 11436773
ethyl 2-benzoyl-2,3,3,3-tetrafluoropropanoate
CID 15698185
ethyl 2-benzylsulfanyl-2-methyl-4-oxo-4-phenylbutanoate
CID 90937137
ethyl 4-benzylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate
CID 10852469
ethyl 2-benzyl-2-fluorobut-3-enoate
CID 71480711
(benzyldisulfanyl)methylbenzene;carbamic acid
CID 159723781
diethyl 2-methylsulfanyl-2-phenylpropanedioate
CID 10517021
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
ethyl (2S)-2-(benzylsulfanylmethyl)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 101442419

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzyldisulfanyl)-2,2-difluoroacetate?
The IUPAC name of ethyl 2-(benzyldisulfanyl)-2,2-difluoroacetate (CID 132821476) is ethyl 2-(benzyldisulfanyl)-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-(benzyldisulfanyl)-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-(benzyldisulfanyl)-2,2-difluoroacetate is CCOC(=O)C(F)(F)SSCc1ccccc1.
What is the InChIKey of ethyl 2-(benzyldisulfanyl)-2,2-difluoroacetate?
The InChIKey is LQHFBBKQZLZBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2S2/c1-2-15-10(14)11(12,13)17-16-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 2-(benzyldisulfanyl)-2,2-difluoroacetate?
ethyl 2-(benzyldisulfanyl)-2,2-difluoroacetate has a molecular weight of 278.35 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzyldisulfanyl)-2,2-difluoroacetate is sourced from PubChem (CID 132821476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).