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

C10H15F3O4S — CID 122224641

IUPACdimethyl 2-[2-(trifluoromethylsulfanyl)butyl]propanedioate
SMILESCCC(CC(C(=O)OC)C(=O)OC)SC(F)(F)F
InChIInChI=1S/C10H15F3O4S/c1-4-6(18-10(11,12)13)5-7(8(14)16-2)9(15)17-3/h6-7H,4-5H2,1-3H3
InChIKeyGRNPWCUYLCGXCT-UHFFFAOYSA-N
MW288.29 g/mol
LogP2.37
Rot. Bonds6

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

dimethyl 2-[2-(trifluoromethylsulfanyl)butyl]propanedioate (PubChem CID 122224641) has the molecular formula C10H15F3O4S and a molecular weight of 288.29 g/mol. Its IUPAC name is dimethyl 2-[2-(trifluoromethylsulfanyl)butyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(trifluoromethylsulfanyl)butyl]propanedioate
PubChem CID122224641
Molecular FormulaC10H15F3O4S
Molecular Weight288.29 g/mol
Exact Mass288.06
IUPAC Namedimethyl 2-[2-(trifluoromethylsulfanyl)butyl]propanedioate
SMILESCCC(CC(C(=O)OC)C(=O)OC)SC(F)(F)F
InChIInChI=1S/C10H15F3O4S/c1-4-6(18-10(11,12)13)5-7(8(14)16-2)9(15)17-3/h6-7H,4-5H2,1-3H3
InChIKeyGRNPWCUYLCGXCT-UHFFFAOYSA-N
XLogP2.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 52.37
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

2-[6-(3,3,4,4,5,5,6,6,6-Nonafluorohexoxy)-5-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)-6-oxohexan-3-yl]sulfanylacetic acid
CID 139985298
2,2-Difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoate
CID 168744820
Methyl 2-[difluoro(methylsulfanyl)methyl]hexanoate
CID 15503503
Methyl 2,2-difluoro-3-oxo-3-(thian-4-yl)propanoate
CID 105500140
Dimethyl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
CID 116628317

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(trifluoromethylsulfanyl)butyl]propanedioate?
The IUPAC name of dimethyl 2-[2-(trifluoromethylsulfanyl)butyl]propanedioate (CID 122224641) is dimethyl 2-[2-(trifluoromethylsulfanyl)butyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-(trifluoromethylsulfanyl)butyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-(trifluoromethylsulfanyl)butyl]propanedioate is CCC(CC(C(=O)OC)C(=O)OC)SC(F)(F)F.
What is the InChIKey of dimethyl 2-[2-(trifluoromethylsulfanyl)butyl]propanedioate?
The InChIKey is GRNPWCUYLCGXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O4S/c1-4-6(18-10(11,12)13)5-7(8(14)16-2)9(15)17-3/h6-7H,4-5H2,1-3H3.
What are the key properties of dimethyl 2-[2-(trifluoromethylsulfanyl)butyl]propanedioate?
dimethyl 2-[2-(trifluoromethylsulfanyl)butyl]propanedioate has a molecular weight of 288.29 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(trifluoromethylsulfanyl)butyl]propanedioate is sourced from PubChem (CID 122224641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).