2-methylpropyl 2-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate

C14H23F5O2S — CID 141284948

IUPAC2-methylpropyl 2-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate
SMILESCCC(C)(SCCCC(F)(F)C(F)(F)F)C(=O)OCC(C)C
InChIInChI=1S/C14H23F5O2S/c1-5-12(4,11(20)21-9-10(2)3)22-8-6-7-13(15,16)14(17,18)19/h10H,5-9H2,1-4H3
InChIKeyIWXYGUCLVFLXHG-UHFFFAOYSA-N
MW350.39 g/mol
LogP5.07
Rot. Bonds9

About 2-methylpropyl 2-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate

2-methylpropyl 2-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate (PubChem CID 141284948) has the molecular formula C14H23F5O2S and a molecular weight of 350.39 g/mol. Its IUPAC name is 2-methylpropyl 2-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate.

Molecular Properties

Compound Name2-methylpropyl 2-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate
PubChem CID141284948
Molecular FormulaC14H23F5O2S
Molecular Weight350.39 g/mol
Exact Mass350.13
IUPAC Name2-methylpropyl 2-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate
SMILESCCC(C)(SCCCC(F)(F)C(F)(F)F)C(=O)OCC(C)C
InChIInChI=1S/C14H23F5O2S/c1-5-12(4,11(20)21-9-10(2)3)22-8-6-7-13(15,16)14(17,18)19/h10H,5-9H2,1-4H3
InChIKeyIWXYGUCLVFLXHG-UHFFFAOYSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
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

Ethyl 3-butylsulfanyl-4,4,4-trifluorobutanoate
CID 14062055
Ethyl 2-(butylsulfanylmethyl)-3,3,3-trifluoropropanoate
CID 14062057
3-(Ethylthiocarbonyl)-4,4,5,5,5-pentafluoropentanoic acid ethyl ester
CID 101355877
2-Methylpropyl 2-acetylsulfanyl-4,4,4-trifluorobutanoate
CID 11219492
Propyl 3,3,3-trifluoro-2-[(2-oxo-2-propoxyethyl)sulfanylmethyl]propanoate
CID 18434482
(5,7-Dimethyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate
CID 58105767
2-Methyl-2-(4,4,4-trifluoro-butylsulfanyl)-propionic acid ethyl ester
CID 59253290
2-Methylpropyl 2-(6,6-difluoroheptylsulfanyl)propanoate
CID 87339690
Propyl 2-(5-fluoropentylsulfanyl)-3-methylbutanoate
CID 87339694
Ethyl 2-(6,6-difluorohexylsulfanyl)-4-methylpentanoate
CID 87339695
Ethyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate
CID 87339705
2-Methylpropyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate
CID 87339712

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate?
The IUPAC name of 2-methylpropyl 2-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate (CID 141284948) is 2-methylpropyl 2-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate.
What is the SMILES notation for 2-methylpropyl 2-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate?
The canonical SMILES for 2-methylpropyl 2-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate is CCC(C)(SCCCC(F)(F)C(F)(F)F)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate?
The InChIKey is IWXYGUCLVFLXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F5O2S/c1-5-12(4,11(20)21-9-10(2)3)22-8-6-7-13(15,16)14(17,18)19/h10H,5-9H2,1-4H3.
What are the key properties of 2-methylpropyl 2-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate?
2-methylpropyl 2-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate has a molecular weight of 350.39 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate is sourced from PubChem (CID 141284948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).