methyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate

C12H21F3O2S — CID 87340842

IUPACmethyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate
SMILESCOC(=O)C(CC(C)C)SCCCCC(F)(F)F
InChIInChI=1S/C12H21F3O2S/c1-9(2)8-10(11(16)17-3)18-7-5-4-6-12(13,14)15/h9-10H,4-8H2,1-3H3
InChIKeyFMZGMMIZTAPHHT-UHFFFAOYSA-N
MW286.36 g/mol
LogP4.04
Rot. Bonds8

About methyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate

methyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate (PubChem CID 87340842) has the molecular formula C12H21F3O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is methyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate
PubChem CID87340842
Molecular FormulaC12H21F3O2S
Molecular Weight286.36 g/mol
Exact Mass286.12
IUPAC Namemethyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate
SMILESCOC(=O)C(CC(C)C)SCCCCC(F)(F)F
InChIInChI=1S/C12H21F3O2S/c1-9(2)8-10(11(16)17-3)18-7-5-4-6-12(13,14)15/h9-10H,4-8H2,1-3H3
InChIKeyFMZGMMIZTAPHHT-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 54.04
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-(5,5,5-trifluoropentylsulfanyl)pentanoate?
The IUPAC name of methyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate (CID 87340842) is methyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate.
What is the SMILES notation for methyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate?
The canonical SMILES for methyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate is COC(=O)C(CC(C)C)SCCCCC(F)(F)F.
What is the InChIKey of methyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate?
The InChIKey is FMZGMMIZTAPHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3O2S/c1-9(2)8-10(11(16)17-3)18-7-5-4-6-12(13,14)15/h9-10H,4-8H2,1-3H3.
What are the key properties of methyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate?
methyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate has a molecular weight of 286.36 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate is sourced from PubChem (CID 87340842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).