methyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate

C13H21F5O2S — CID 87339969

IUPACmethyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate
SMILESCOC(=O)C(CC(C)C)SCCCC(F)(F)C(F)C(F)F
InChIInChI=1S/C13H21F5O2S/c1-8(2)7-9(12(19)20-3)21-6-4-5-13(17,18)10(14)11(15)16/h8-11H,4-7H2,1-3H3
InChIKeyZLTHXETVGMCHJY-UHFFFAOYSA-N
MW336.37 g/mol
LogP4.33
Rot. Bonds10

About methyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate

methyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate (PubChem CID 87339969) has the molecular formula C13H21F5O2S and a molecular weight of 336.37 g/mol. Its IUPAC name is methyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate
PubChem CID87339969
Molecular FormulaC13H21F5O2S
Molecular Weight336.37 g/mol
Exact Mass336.12
IUPAC Namemethyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate
SMILESCOC(=O)C(CC(C)C)SCCCC(F)(F)C(F)C(F)F
InChIInChI=1S/C13H21F5O2S/c1-8(2)7-9(12(19)20-3)21-6-4-5-13(17,18)10(14)11(15)16/h8-11H,4-7H2,1-3H3
InChIKeyZLTHXETVGMCHJY-UHFFFAOYSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate?
The IUPAC name of methyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate (CID 87339969) is methyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate.
What is the SMILES notation for methyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate?
The canonical SMILES for methyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate is COC(=O)C(CC(C)C)SCCCC(F)(F)C(F)C(F)F.
What is the InChIKey of methyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate?
The InChIKey is ZLTHXETVGMCHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F5O2S/c1-8(2)7-9(12(19)20-3)21-6-4-5-13(17,18)10(14)11(15)16/h8-11H,4-7H2,1-3H3.
What are the key properties of methyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate?
methyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate has a molecular weight of 336.37 g/mol, XLogP of 4.33, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate is sourced from PubChem (CID 87339969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).