2-methylpropyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate

C14H26F2O2S — CID 87340623

IUPAC2-methylpropyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate
SMILESCC(C)COC(=O)C(SCCCC(C)(F)F)C(C)C
InChIInChI=1S/C14H26F2O2S/c1-10(2)9-18-13(17)12(11(3)4)19-8-6-7-14(5,15)16/h10-12H,6-9H2,1-5H3
InChIKeyTVEZNFRYZVRRPS-UHFFFAOYSA-N
MW296.42 g/mol
LogP4.38
Rot. Bonds9

About 2-methylpropyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate

2-methylpropyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate (PubChem CID 87340623) has the molecular formula C14H26F2O2S and a molecular weight of 296.42 g/mol. Its IUPAC name is 2-methylpropyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate
PubChem CID87340623
Molecular FormulaC14H26F2O2S
Molecular Weight296.42 g/mol
Exact Mass296.16
IUPAC Name2-methylpropyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate
SMILESCC(C)COC(=O)C(SCCCC(C)(F)F)C(C)C
InChIInChI=1S/C14H26F2O2S/c1-10(2)9-18-13(17)12(11(3)4)19-8-6-7-14(5,15)16/h10-12H,6-9H2,1-5H3
InChIKeyTVEZNFRYZVRRPS-UHFFFAOYSA-N
XLogP4.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 54.38
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)-3-methylbutanoate?
The IUPAC name of 2-methylpropyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate (CID 87340623) is 2-methylpropyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate.
What is the SMILES notation for 2-methylpropyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate?
The canonical SMILES for 2-methylpropyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate is CC(C)COC(=O)C(SCCCC(C)(F)F)C(C)C.
What is the InChIKey of 2-methylpropyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate?
The InChIKey is TVEZNFRYZVRRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F2O2S/c1-10(2)9-18-13(17)12(11(3)4)19-8-6-7-14(5,15)16/h10-12H,6-9H2,1-5H3.
What are the key properties of 2-methylpropyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate?
2-methylpropyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate has a molecular weight of 296.42 g/mol, XLogP of 4.38, 9 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)-3-methylbutanoate is sourced from PubChem (CID 87340623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).