methyl 6,6,6-trifluoro-5-methylsulfanyl-2-(3,3,3-trifluoropropylsulfanyl)hexanoate

C11H16F6O2S2 — CID 59378452

IUPACmethyl 6,6,6-trifluoro-5-methylsulfanyl-2-(3,3,3-trifluoropropylsulfanyl)hexanoate
SMILESCOC(=O)C(CCC(SC)C(F)(F)F)SCCC(F)(F)F
InChIInChI=1S/C11H16F6O2S2/c1-19-9(18)7(21-6-5-10(12,13)14)3-4-8(20-2)11(15,16)17/h7-8H,3-6H2,1-2H3
InChIKeyDHAFDSSIAXPLKB-UHFFFAOYSA-N
MW358.37 g/mol
LogP4.29
Rot. Bonds8

About methyl 6,6,6-trifluoro-5-methylsulfanyl-2-(3,3,3-trifluoropropylsulfanyl)hexanoate

methyl 6,6,6-trifluoro-5-methylsulfanyl-2-(3,3,3-trifluoropropylsulfanyl)hexanoate (PubChem CID 59378452) has the molecular formula C11H16F6O2S2 and a molecular weight of 358.37 g/mol. Its IUPAC name is methyl 6,6,6-trifluoro-5-methylsulfanyl-2-(3,3,3-trifluoropropylsulfanyl)hexanoate.

Molecular Properties

Compound Namemethyl 6,6,6-trifluoro-5-methylsulfanyl-2-(3,3,3-trifluoropropylsulfanyl)hexanoate
PubChem CID59378452
Molecular FormulaC11H16F6O2S2
Molecular Weight358.37 g/mol
Exact Mass358.05
IUPAC Namemethyl 6,6,6-trifluoro-5-methylsulfanyl-2-(3,3,3-trifluoropropylsulfanyl)hexanoate
SMILESCOC(=O)C(CCC(SC)C(F)(F)F)SCCC(F)(F)F
InChIInChI=1S/C11H16F6O2S2/c1-19-9(18)7(21-6-5-10(12,13)14)3-4-8(20-2)11(15,16)17/h7-8H,3-6H2,1-2H3
InChIKeyDHAFDSSIAXPLKB-UHFFFAOYSA-N
XLogP4.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6,6,6-trifluoro-5-methylsulfanyl-2-(3,3,3-trifluoropropylsulfanyl)hexanoate?
The IUPAC name of methyl 6,6,6-trifluoro-5-methylsulfanyl-2-(3,3,3-trifluoropropylsulfanyl)hexanoate (CID 59378452) is methyl 6,6,6-trifluoro-5-methylsulfanyl-2-(3,3,3-trifluoropropylsulfanyl)hexanoate.
What is the SMILES notation for methyl 6,6,6-trifluoro-5-methylsulfanyl-2-(3,3,3-trifluoropropylsulfanyl)hexanoate?
The canonical SMILES for methyl 6,6,6-trifluoro-5-methylsulfanyl-2-(3,3,3-trifluoropropylsulfanyl)hexanoate is COC(=O)C(CCC(SC)C(F)(F)F)SCCC(F)(F)F.
What is the InChIKey of methyl 6,6,6-trifluoro-5-methylsulfanyl-2-(3,3,3-trifluoropropylsulfanyl)hexanoate?
The InChIKey is DHAFDSSIAXPLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F6O2S2/c1-19-9(18)7(21-6-5-10(12,13)14)3-4-8(20-2)11(15,16)17/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 6,6,6-trifluoro-5-methylsulfanyl-2-(3,3,3-trifluoropropylsulfanyl)hexanoate?
methyl 6,6,6-trifluoro-5-methylsulfanyl-2-(3,3,3-trifluoropropylsulfanyl)hexanoate has a molecular weight of 358.37 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,6,6-trifluoro-5-methylsulfanyl-2-(3,3,3-trifluoropropylsulfanyl)hexanoate is sourced from PubChem (CID 59378452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).