2-methylpropyl 2-(4,4-difluoropentylsulfanyl)-4-methylpentanoate

C15H28F2O2S — CID 87340395

IUPAC2-methylpropyl 2-(4,4-difluoropentylsulfanyl)-4-methylpentanoate
SMILESCC(C)COC(=O)C(CC(C)C)SCCCC(C)(F)F
InChIInChI=1S/C15H28F2O2S/c1-11(2)9-13(14(18)19-10-12(3)4)20-8-6-7-15(5,16)17/h11-13H,6-10H2,1-5H3
InChIKeyHIRILWRPQDEKHD-UHFFFAOYSA-N
MW310.45 g/mol
LogP4.77
Rot. Bonds10

About 2-methylpropyl 2-(4,4-difluoropentylsulfanyl)-4-methylpentanoate

2-methylpropyl 2-(4,4-difluoropentylsulfanyl)-4-methylpentanoate (PubChem CID 87340395) has the molecular formula C15H28F2O2S and a molecular weight of 310.45 g/mol. Its IUPAC name is 2-methylpropyl 2-(4,4-difluoropentylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(4,4-difluoropentylsulfanyl)-4-methylpentanoate
PubChem CID87340395
Molecular FormulaC15H28F2O2S
Molecular Weight310.45 g/mol
Exact Mass310.18
IUPAC Name2-methylpropyl 2-(4,4-difluoropentylsulfanyl)-4-methylpentanoate
SMILESCC(C)COC(=O)C(CC(C)C)SCCCC(C)(F)F
InChIInChI=1S/C15H28F2O2S/c1-11(2)9-13(14(18)19-10-12(3)4)20-8-6-7-15(5,16)17/h11-13H,6-10H2,1-5H3
InChIKeyHIRILWRPQDEKHD-UHFFFAOYSA-N
XLogP4.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.45
LogP ≤ 54.77
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 2-methylpropyl 2-(4,4-difluoropentylsulfanyl)-4-methylpentanoate?
The IUPAC name of 2-methylpropyl 2-(4,4-difluoropentylsulfanyl)-4-methylpentanoate (CID 87340395) is 2-methylpropyl 2-(4,4-difluoropentylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for 2-methylpropyl 2-(4,4-difluoropentylsulfanyl)-4-methylpentanoate?
The canonical SMILES for 2-methylpropyl 2-(4,4-difluoropentylsulfanyl)-4-methylpentanoate is CC(C)COC(=O)C(CC(C)C)SCCCC(C)(F)F.
What is the InChIKey of 2-methylpropyl 2-(4,4-difluoropentylsulfanyl)-4-methylpentanoate?
The InChIKey is HIRILWRPQDEKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F2O2S/c1-11(2)9-13(14(18)19-10-12(3)4)20-8-6-7-15(5,16)17/h11-13H,6-10H2,1-5H3.
What are the key properties of 2-methylpropyl 2-(4,4-difluoropentylsulfanyl)-4-methylpentanoate?
2-methylpropyl 2-(4,4-difluoropentylsulfanyl)-4-methylpentanoate has a molecular weight of 310.45 g/mol, XLogP of 4.77, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(4,4-difluoropentylsulfanyl)-4-methylpentanoate is sourced from PubChem (CID 87340395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).