methyl 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoate

C12H22F2O2S — CID 87341086

IUPACmethyl 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)SCCCCC(F)F
InChIInChI=1S/C12H22F2O2S/c1-9(2)8-10(12(15)16-3)17-7-5-4-6-11(13)14/h9-11H,4-8H2,1-3H3
InChIKeyFMEZTBZBPLFXDE-UHFFFAOYSA-N
MW268.37 g/mol
LogP3.74
Rot. Bonds9

About methyl 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoate

methyl 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoate (PubChem CID 87341086) has the molecular formula C12H22F2O2S and a molecular weight of 268.37 g/mol. Its IUPAC name is methyl 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoate
PubChem CID87341086
Molecular FormulaC12H22F2O2S
Molecular Weight268.37 g/mol
Exact Mass268.13
IUPAC Namemethyl 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)SCCCCC(F)F
InChIInChI=1S/C12H22F2O2S/c1-9(2)8-10(12(15)16-3)17-7-5-4-6-11(13)14/h9-11H,4-8H2,1-3H3
InChIKeyFMEZTBZBPLFXDE-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 53.74
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 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoate?
The IUPAC name of methyl 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoate (CID 87341086) is methyl 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for methyl 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoate?
The canonical SMILES for methyl 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoate is COC(=O)C(CC(C)C)SCCCCC(F)F.
What is the InChIKey of methyl 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoate?
The InChIKey is FMEZTBZBPLFXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2O2S/c1-9(2)8-10(12(15)16-3)17-7-5-4-6-11(13)14/h9-11H,4-8H2,1-3H3.
What are the key properties of methyl 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoate?
methyl 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoate has a molecular weight of 268.37 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoate is sourced from PubChem (CID 87341086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).