2-methylpropyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate

C13H21F5O2S — CID 87342224

IUPAC2-methylpropyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate
SMILESCC(C)COC(=O)C(SCCC(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C13H21F5O2S/c1-8(2)7-20-11(19)10(9(3)4)21-6-5-12(14,15)13(16,17)18/h8-10H,5-7H2,1-4H3
InChIKeyACRPNQPIVDOGCI-UHFFFAOYSA-N
MW336.37 g/mol
LogP4.53
Rot. Bonds8

About 2-methylpropyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate

2-methylpropyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate (PubChem CID 87342224) has the molecular formula C13H21F5O2S and a molecular weight of 336.37 g/mol. Its IUPAC name is 2-methylpropyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate.

Molecular Properties

Compound Name2-methylpropyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate
PubChem CID87342224
Molecular FormulaC13H21F5O2S
Molecular Weight336.37 g/mol
Exact Mass336.12
IUPAC Name2-methylpropyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate
SMILESCC(C)COC(=O)C(SCCC(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C13H21F5O2S/c1-8(2)7-20-11(19)10(9(3)4)21-6-5-12(14,15)13(16,17)18/h8-10H,5-7H2,1-4H3
InChIKeyACRPNQPIVDOGCI-UHFFFAOYSA-N
XLogP4.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate
CID 87342399
2-methylpropyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate
CID 87340251
methyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate
CID 87339717
tert-butyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate
CID 87341950
propyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate
CID 87341209
2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate
CID 87342007
2-methylpropyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate
CID 87342302
2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate
CID 87340048
2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)heptanoate
CID 87341942
2-methylpropyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342202
2-methylpropyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate
CID 87340073
2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87340950

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate?
The IUPAC name of 2-methylpropyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate (CID 87342224) is 2-methylpropyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate.
What is the SMILES notation for 2-methylpropyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate?
The canonical SMILES for 2-methylpropyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate is CC(C)COC(=O)C(SCCC(F)(F)C(F)(F)F)C(C)C.
What is the InChIKey of 2-methylpropyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate?
The InChIKey is ACRPNQPIVDOGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F5O2S/c1-8(2)7-20-11(19)10(9(3)4)21-6-5-12(14,15)13(16,17)18/h8-10H,5-7H2,1-4H3.
What are the key properties of 2-methylpropyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate?
2-methylpropyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate has a molecular weight of 336.37 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate is sourced from PubChem (CID 87342224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).