ethyl 2-methyl-4-methylsulfanyl-4-methylsulfinyl-3-(trifluoromethyl)pentanoate

C11H19F3O3S2 — CID 20542563

IUPACethyl 2-methyl-4-methylsulfanyl-4-methylsulfinyl-3-(trifluoromethyl)pentanoate
SMILESCCOC(=O)C(C)C(C(F)(F)F)C(C)(SC)S(C)=O
InChIInChI=1S/C11H19F3O3S2/c1-6-17-9(15)7(2)8(11(12,13)14)10(3,18-4)19(5)16/h7-8H,6H2,1-5H3
InChIKeyLANRKTDKHDELIX-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.82
Rot. Bonds6

About ethyl 2-methyl-4-methylsulfanyl-4-methylsulfinyl-3-(trifluoromethyl)pentanoate

ethyl 2-methyl-4-methylsulfanyl-4-methylsulfinyl-3-(trifluoromethyl)pentanoate (PubChem CID 20542563) has the molecular formula C11H19F3O3S2 and a molecular weight of 320.40 g/mol. Its IUPAC name is ethyl 2-methyl-4-methylsulfanyl-4-methylsulfinyl-3-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Nameethyl 2-methyl-4-methylsulfanyl-4-methylsulfinyl-3-(trifluoromethyl)pentanoate
PubChem CID20542563
Molecular FormulaC11H19F3O3S2
Molecular Weight320.40 g/mol
Exact Mass320.07
IUPAC Nameethyl 2-methyl-4-methylsulfanyl-4-methylsulfinyl-3-(trifluoromethyl)pentanoate
SMILESCCOC(=O)C(C)C(C(F)(F)F)C(C)(SC)S(C)=O
InChIInChI=1S/C11H19F3O3S2/c1-6-17-9(15)7(2)8(11(12,13)14)10(3,18-4)19(5)16/h7-8H,6H2,1-5H3
InChIKeyLANRKTDKHDELIX-UHFFFAOYSA-N
XLogP2.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-methylsulfanyl-4-methylsulfinyl-3-(trifluoromethyl)pentanoate?
The IUPAC name of ethyl 2-methyl-4-methylsulfanyl-4-methylsulfinyl-3-(trifluoromethyl)pentanoate (CID 20542563) is ethyl 2-methyl-4-methylsulfanyl-4-methylsulfinyl-3-(trifluoromethyl)pentanoate.
What is the SMILES notation for ethyl 2-methyl-4-methylsulfanyl-4-methylsulfinyl-3-(trifluoromethyl)pentanoate?
The canonical SMILES for ethyl 2-methyl-4-methylsulfanyl-4-methylsulfinyl-3-(trifluoromethyl)pentanoate is CCOC(=O)C(C)C(C(F)(F)F)C(C)(SC)S(C)=O.
What is the InChIKey of ethyl 2-methyl-4-methylsulfanyl-4-methylsulfinyl-3-(trifluoromethyl)pentanoate?
The InChIKey is LANRKTDKHDELIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3O3S2/c1-6-17-9(15)7(2)8(11(12,13)14)10(3,18-4)19(5)16/h7-8H,6H2,1-5H3.
What are the key properties of ethyl 2-methyl-4-methylsulfanyl-4-methylsulfinyl-3-(trifluoromethyl)pentanoate?
ethyl 2-methyl-4-methylsulfanyl-4-methylsulfinyl-3-(trifluoromethyl)pentanoate has a molecular weight of 320.40 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-methylsulfanyl-4-methylsulfinyl-3-(trifluoromethyl)pentanoate is sourced from PubChem (CID 20542563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).