dipropan-2-yl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate

C12H19F3O4S — CID 116628319

IUPACdipropan-2-yl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
SMILESCC(C)OC(=O)C(CCSC(F)(F)F)C(=O)OC(C)C
InChIInChI=1S/C12H19F3O4S/c1-7(2)18-10(16)9(11(17)19-8(3)4)5-6-20-12(13,14)15/h7-9H,5-6H2,1-4H3
InChIKeyUNIXKNRYDKDMKC-UHFFFAOYSA-N
MW316.34 g/mol
LogP3.15
Rot. Bonds7

About dipropan-2-yl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate

dipropan-2-yl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate (PubChem CID 116628319) has the molecular formula C12H19F3O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is dipropan-2-yl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
PubChem CID116628319
Molecular FormulaC12H19F3O4S
Molecular Weight316.34 g/mol
Exact Mass316.10
IUPAC Namedipropan-2-yl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
SMILESCC(C)OC(=O)C(CCSC(F)(F)F)C(=O)OC(C)C
InChIInChI=1S/C12H19F3O4S/c1-7(2)18-10(16)9(11(17)19-8(3)4)5-6-20-12(13,14)15/h7-9H,5-6H2,1-4H3
InChIKeyUNIXKNRYDKDMKC-UHFFFAOYSA-N
XLogP3.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 53.15
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
Propan-2-yl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate
CID 87340321
Propan-2-yl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate
CID 87340415
Propan-2-yl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate
CID 87340882
Propan-2-yl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate
CID 87342070
Propan-2-yl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate
CID 87342175
Propan-2-yl 2-(5,5-difluoropentylsulfanyl)-3-methylbutanoate
CID 87342301
Propan-2-yl 3-methyl-2-(3,3,3-trifluoropropylsulfanyl)butanoate
CID 87342405
2,2-Difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoate
CID 168744820
2,2-Difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoic acid
CID 168744821
2,2-Difluoro-3-[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]oxybutanoate
CID 172480847
Ethyl 2-(difluoromethylsulfanyl)-3,3-dimethoxybutanoate
CID 10658850

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate?
The IUPAC name of dipropan-2-yl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate (CID 116628319) is dipropan-2-yl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate.
What is the SMILES notation for dipropan-2-yl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate?
The canonical SMILES for dipropan-2-yl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate is CC(C)OC(=O)C(CCSC(F)(F)F)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate?
The InChIKey is UNIXKNRYDKDMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O4S/c1-7(2)18-10(16)9(11(17)19-8(3)4)5-6-20-12(13,14)15/h7-9H,5-6H2,1-4H3.
What are the key properties of dipropan-2-yl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate?
dipropan-2-yl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate has a molecular weight of 316.34 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate is sourced from PubChem (CID 116628319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).