dimethyl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate

C8H11F3O4S — CID 116628317

IUPACdimethyl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
SMILESCOC(=O)C(CCSC(F)(F)F)C(=O)OC
InChIInChI=1S/C8H11F3O4S/c1-14-6(12)5(7(13)15-2)3-4-16-8(9,10)11/h5H,3-4H2,1-2H3
InChIKeyMMDGBBUDONBSLF-UHFFFAOYSA-N
MW260.23 g/mol
LogP1.59
Rot. Bonds5

About dimethyl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate

dimethyl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate (PubChem CID 116628317) has the molecular formula C8H11F3O4S and a molecular weight of 260.23 g/mol. Its IUPAC name is dimethyl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
PubChem CID116628317
Molecular FormulaC8H11F3O4S
Molecular Weight260.23 g/mol
Exact Mass260.03
IUPAC Namedimethyl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
SMILESCOC(=O)C(CCSC(F)(F)F)C(=O)OC
InChIInChI=1S/C8H11F3O4S/c1-14-6(12)5(7(13)15-2)3-4-16-8(9,10)11/h5H,3-4H2,1-2H3
InChIKeyMMDGBBUDONBSLF-UHFFFAOYSA-N
XLogP1.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-(2-methylsulfanylethyl)propanedioate
CID 249288
Methyl 3-methyl-2-(3,3,3-trifluoropropylsulfanyl)butanoate
CID 87339990
methyl (2S)-4-(difluoromethylsulfanyl)-2-methylbutanoate
CID 90899795
Methyl 4-(difluoromethylsulfanyl)-2-methylbutanoate
CID 20699912
Diethyl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
CID 113544060
2-Methoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid
CID 114899432
Diethyl 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
CID 116628318
Dipropan-2-yl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
CID 116628319
2-Methoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid
CID 116628324
2-Ethoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid
CID 116628325
Dimethyl 2-[2-(trifluoromethylsulfanyl)butyl]propanedioate
CID 122224641
1-O-ethyl 3-O-methyl 2-(2-methylsulfanylethyl)propanedioate
CID 101680951

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate?
The IUPAC name of dimethyl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate (CID 116628317) is dimethyl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate is COC(=O)C(CCSC(F)(F)F)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate?
The InChIKey is MMDGBBUDONBSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O4S/c1-14-6(12)5(7(13)15-2)3-4-16-8(9,10)11/h5H,3-4H2,1-2H3.
What are the key properties of dimethyl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate?
dimethyl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate has a molecular weight of 260.23 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate is sourced from PubChem (CID 116628317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).