2-methylpropyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate

C15H26F4O2S — CID 87340073

IUPAC2-methylpropyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate
SMILESCC(C)COC(=O)C(CC(C)C)SCCCC(F)(F)C(F)F
InChIInChI=1S/C15H26F4O2S/c1-10(2)8-12(13(20)21-9-11(3)4)22-7-5-6-15(18,19)14(16)17/h10-12,14H,5-9H2,1-4H3
InChIKeyCTOLXIBCFHGQFD-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.01
Rot. Bonds11

About 2-methylpropyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate

2-methylpropyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate (PubChem CID 87340073) has the molecular formula C15H26F4O2S and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-methylpropyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate.

Molecular Properties

Compound Name2-methylpropyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate
PubChem CID87340073
Molecular FormulaC15H26F4O2S
Molecular Weight346.43 g/mol
Exact Mass346.16
IUPAC Name2-methylpropyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate
SMILESCC(C)COC(=O)C(CC(C)C)SCCCC(F)(F)C(F)F
InChIInChI=1S/C15H26F4O2S/c1-10(2)8-12(13(20)21-9-11(3)4)22-7-5-6-15(18,19)14(16)17/h10-12,14H,5-9H2,1-4H3
InChIKeyCTOLXIBCFHGQFD-UHFFFAOYSA-N
XLogP5.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate
CID 87339996
propan-2-yl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate
CID 87341659
2-methylpropyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate
CID 87342302
2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87340950
2-methylpropyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate
CID 87341058
2-methylpropyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342202
2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid
CID 87342304
butyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
CID 87340032
2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate
CID 87342007
butyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate
CID 87341696
propyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate
CID 87342383
2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate
CID 87340048

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate?
The IUPAC name of 2-methylpropyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate (CID 87340073) is 2-methylpropyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate.
What is the SMILES notation for 2-methylpropyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate?
The canonical SMILES for 2-methylpropyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate is CC(C)COC(=O)C(CC(C)C)SCCCC(F)(F)C(F)F.
What is the InChIKey of 2-methylpropyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate?
The InChIKey is CTOLXIBCFHGQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F4O2S/c1-10(2)8-12(13(20)21-9-11(3)4)22-7-5-6-15(18,19)14(16)17/h10-12,14H,5-9H2,1-4H3.
What are the key properties of 2-methylpropyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate?
2-methylpropyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate has a molecular weight of 346.43 g/mol, XLogP of 5.01, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate is sourced from PubChem (CID 87340073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).