propyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate

C14H23F5O2S — CID 87341642

IUPACpropyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
SMILESCCCOC(=O)C(CC(C)C)SCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C14H23F5O2S/c1-4-7-21-12(20)11(9-10(2)3)22-8-5-6-13(15,16)14(17,18)19/h10-11H,4-9H2,1-3H3
InChIKeyMOGAYDFZRZECEZ-UHFFFAOYSA-N
MW350.39 g/mol
LogP5.07
Rot. Bonds10

About propyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate

propyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate (PubChem CID 87341642) has the molecular formula C14H23F5O2S and a molecular weight of 350.39 g/mol. Its IUPAC name is propyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate.

Molecular Properties

Compound Namepropyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
PubChem CID87341642
Molecular FormulaC14H23F5O2S
Molecular Weight350.39 g/mol
Exact Mass350.13
IUPAC Namepropyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
SMILESCCCOC(=O)C(CC(C)C)SCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C14H23F5O2S/c1-4-7-21-12(20)11(9-10(2)3)22-8-5-6-13(15,16)14(17,18)19/h10-11H,4-9H2,1-3H3
InChIKeyMOGAYDFZRZECEZ-UHFFFAOYSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.39
LogP ≤ 55.07
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

3-(Ethylthiocarbonyl)-4,4,5,5,5-pentafluoropentanoic acid ethyl ester
CID 101355877
2-Methylpropyl 2-acetylsulfanyl-4,4,4-trifluorobutanoate
CID 11219492
3-[2-Methoxycarbonyl-4-methyl-5-oxo-5-(2,2,3,3-tetrafluoropropoxy)pentyl]sulfanylpropanoic acid
CID 18335195
Methyl 5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfanyl)hexanoate
CID 57788399
Thiepan-4-ylmethyl 2,2-difluoropropanoate
CID 70848253
Ethyl 2-(4,4-difluoroheptylsulfanyl)pentanoate
CID 87339665
Methyl 2-(7,7-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87339668
Butyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)pentanoate
CID 87339669
Butyl 2-(3-fluoropropylsulfanyl)pentanoate
CID 87339677
2-Methylpropyl 2-(6-fluorohexylsulfanyl)-4-methylpentanoate
CID 87339689
Propyl 2-(5-fluoropentylsulfanyl)-3-methylbutanoate
CID 87339694
Ethyl 2-(6,6-difluorohexylsulfanyl)-4-methylpentanoate
CID 87339695

Frequently Asked Questions

What is the IUPAC name of propyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate?
The IUPAC name of propyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate (CID 87341642) is propyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate.
What is the SMILES notation for propyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate?
The canonical SMILES for propyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate is CCCOC(=O)C(CC(C)C)SCCCC(F)(F)C(F)(F)F.
What is the InChIKey of propyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate?
The InChIKey is MOGAYDFZRZECEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F5O2S/c1-4-7-21-12(20)11(9-10(2)3)22-8-5-6-13(15,16)14(17,18)19/h10-11H,4-9H2,1-3H3.
What are the key properties of propyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate?
propyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate has a molecular weight of 350.39 g/mol, XLogP of 5.07, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate is sourced from PubChem (CID 87341642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).