propan-2-yl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate

C12H19F5O2S — CID 87340882

IUPACpropan-2-yl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate
SMILESCC(C)OC(=O)C(SCCC(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C12H19F5O2S/c1-7(2)9(10(18)19-8(3)4)20-6-5-11(13,14)12(15,16)17/h7-9H,5-6H2,1-4H3
InChIKeyGIUMRPSOMKQDMZ-UHFFFAOYSA-N
MW322.34 g/mol
LogP4.28
Rot. Bonds7

About propan-2-yl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate

propan-2-yl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate (PubChem CID 87340882) has the molecular formula C12H19F5O2S and a molecular weight of 322.34 g/mol. Its IUPAC name is propan-2-yl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate.

Molecular Properties

Compound Namepropan-2-yl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate
PubChem CID87340882
Molecular FormulaC12H19F5O2S
Molecular Weight322.34 g/mol
Exact Mass322.10
IUPAC Namepropan-2-yl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate
SMILESCC(C)OC(=O)C(SCCC(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C12H19F5O2S/c1-7(2)9(10(18)19-8(3)4)20-6-5-11(13,14)12(15,16)17/h7-9H,5-6H2,1-4H3
InChIKeyGIUMRPSOMKQDMZ-UHFFFAOYSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate?
The IUPAC name of propan-2-yl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate (CID 87340882) is propan-2-yl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate.
What is the SMILES notation for propan-2-yl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate?
The canonical SMILES for propan-2-yl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate is CC(C)OC(=O)C(SCCC(F)(F)C(F)(F)F)C(C)C.
What is the InChIKey of propan-2-yl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate?
The InChIKey is GIUMRPSOMKQDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F5O2S/c1-7(2)9(10(18)19-8(3)4)20-6-5-11(13,14)12(15,16)17/h7-9H,5-6H2,1-4H3.
What are the key properties of propan-2-yl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate?
propan-2-yl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate has a molecular weight of 322.34 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate is sourced from PubChem (CID 87340882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).