dimethyl 2-(trifluoromethylsulfanyl)pentanedioate

C8H11F3O4S — CID 132505524

IUPACdimethyl 2-(trifluoromethylsulfanyl)pentanedioate
SMILESCOC(=O)CCC(SC(F)(F)F)C(=O)OC
InChIInChI=1S/C8H11F3O4S/c1-14-6(12)4-3-5(7(13)15-2)16-8(9,10)11/h5H,3-4H2,1-2H3
InChIKeyIYLZWWOLRXZOAP-UHFFFAOYSA-N
MW260.23 g/mol
LogP1.73
Rot. Bonds5

About dimethyl 2-(trifluoromethylsulfanyl)pentanedioate

dimethyl 2-(trifluoromethylsulfanyl)pentanedioate (PubChem CID 132505524) has the molecular formula C8H11F3O4S and a molecular weight of 260.23 g/mol. Its IUPAC name is dimethyl 2-(trifluoromethylsulfanyl)pentanedioate.

Molecular Properties

Compound Namedimethyl 2-(trifluoromethylsulfanyl)pentanedioate
PubChem CID132505524
Molecular FormulaC8H11F3O4S
Molecular Weight260.23 g/mol
Exact Mass260.03
IUPAC Namedimethyl 2-(trifluoromethylsulfanyl)pentanedioate
SMILESCOC(=O)CCC(SC(F)(F)F)C(=O)OC
InChIInChI=1S/C8H11F3O4S/c1-14-6(12)4-3-5(7(13)15-2)16-8(9,10)11/h5H,3-4H2,1-2H3
InChIKeyIYLZWWOLRXZOAP-UHFFFAOYSA-N
XLogP1.73
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 ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(trifluoromethylsulfanyl)pentanedioate?
The IUPAC name of dimethyl 2-(trifluoromethylsulfanyl)pentanedioate (CID 132505524) is dimethyl 2-(trifluoromethylsulfanyl)pentanedioate.
What is the SMILES notation for dimethyl 2-(trifluoromethylsulfanyl)pentanedioate?
The canonical SMILES for dimethyl 2-(trifluoromethylsulfanyl)pentanedioate is COC(=O)CCC(SC(F)(F)F)C(=O)OC.
What is the InChIKey of dimethyl 2-(trifluoromethylsulfanyl)pentanedioate?
The InChIKey is IYLZWWOLRXZOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O4S/c1-14-6(12)4-3-5(7(13)15-2)16-8(9,10)11/h5H,3-4H2,1-2H3.
What are the key properties of dimethyl 2-(trifluoromethylsulfanyl)pentanedioate?
dimethyl 2-(trifluoromethylsulfanyl)pentanedioate has a molecular weight of 260.23 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(trifluoromethylsulfanyl)pentanedioate is sourced from PubChem (CID 132505524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).