ethyl 2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-dithiole-4-carboxylate

C14H11F3O2S4 — CID 3322688

IUPACethyl 2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-dithiole-4-carboxylate
SMILESCCOC(=O)c1sc(=S)sc1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H11F3O2S4/c1-2-19-11(18)10-12(23-13(20)22-10)21-7-8-4-3-5-9(6-8)14(15,16)17/h3-6H,2,7H2,1H3
InChIKeyHEQGPNDQXUSGEJ-UHFFFAOYSA-N
MW396.50 g/mol
LogP6.03
Rot. Bonds5

About ethyl 2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-dithiole-4-carboxylate

ethyl 2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-dithiole-4-carboxylate (PubChem CID 3322688) has the molecular formula C14H11F3O2S4 and a molecular weight of 396.50 g/mol. Its IUPAC name is ethyl 2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-dithiole-4-carboxylate
PubChem CID3322688
Molecular FormulaC14H11F3O2S4
Molecular Weight396.50 g/mol
Exact Mass395.96
IUPAC Nameethyl 2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-dithiole-4-carboxylate
SMILESCCOC(=O)c1sc(=S)sc1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H11F3O2S4/c1-2-19-11(18)10-12(23-13(20)22-10)21-7-8-4-3-5-9(6-8)14(15,16)17/h3-6H,2,7H2,1H3
InChIKeyHEQGPNDQXUSGEJ-UHFFFAOYSA-N
XLogP6.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.50
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-dithiole-4-carboxylate 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

3,3-Bis-benzylsulfanyl-2-trifluoromethyl-acrylic acid methyl ester
CID 561391
3-Benzylsulfanyl-3-fluoro-2-trifluoromethyl-acrylic acid methyl ester
CID 5368264
Methyl 5-[[3-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanylmethyl]phenyl]methylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate
CID 397191
Methyl 5-[[3-[(5-methoxycarbonyl-2-oxo-1,3-dithiol-4-yl)sulfanylmethyl]phenyl]methylsulfanyl]-2-oxo-1,3-dithiole-4-carboxylate
CID 397744
Methyl 3-benzylthio-3-fluoro-2-trifluoromethylacrylate
CID 561313
methyl (E)-3-benzylsulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate
CID 15496259
methyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate
CID 138974370
ethyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate
CID 138974939
Ethyl 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]acetate
CID 4173917
(1-Benzylsulfanyl-3,3,3-trifluoropropyl) acetate
CID 10540535
Ethyl 2-benzylsulfanyl-2,2-difluoroacetate
CID 10848004
[3-Fluoro-3-(2-phenylethylsulfanyl)prop-2-enyl] acetate
CID 54027306

Frequently Asked Questions

What is the IUPAC name of ethyl 2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-dithiole-4-carboxylate?
The IUPAC name of ethyl 2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-dithiole-4-carboxylate (CID 3322688) is ethyl 2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-dithiole-4-carboxylate.
What is the SMILES notation for ethyl 2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-dithiole-4-carboxylate?
The canonical SMILES for ethyl 2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-dithiole-4-carboxylate is CCOC(=O)c1sc(=S)sc1SCc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-dithiole-4-carboxylate?
The InChIKey is HEQGPNDQXUSGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O2S4/c1-2-19-11(18)10-12(23-13(20)22-10)21-7-8-4-3-5-9(6-8)14(15,16)17/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-dithiole-4-carboxylate?
ethyl 2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-dithiole-4-carboxylate has a molecular weight of 396.50 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 3322688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).