propan-2-yl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate

C14H24F4O2S — CID 87341659

IUPACpropan-2-yl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate
SMILESCC(C)CC(SCCCC(F)(F)C(F)F)C(=O)OC(C)C
InChIInChI=1S/C14H24F4O2S/c1-9(2)8-11(12(19)20-10(3)4)21-7-5-6-14(17,18)13(15)16/h9-11,13H,5-8H2,1-4H3
InChIKeyRJMXLMANTRYCBL-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.77
Rot. Bonds10

About propan-2-yl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate

propan-2-yl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate (PubChem CID 87341659) has the molecular formula C14H24F4O2S and a molecular weight of 332.40 g/mol. Its IUPAC name is propan-2-yl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate.

Molecular Properties

Compound Namepropan-2-yl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate
PubChem CID87341659
Molecular FormulaC14H24F4O2S
Molecular Weight332.40 g/mol
Exact Mass332.14
IUPAC Namepropan-2-yl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate
SMILESCC(C)CC(SCCCC(F)(F)C(F)F)C(=O)OC(C)C
InChIInChI=1S/C14H24F4O2S/c1-9(2)8-11(12(19)20-10(3)4)21-7-5-6-14(17,18)13(15)16/h9-11,13H,5-8H2,1-4H3
InChIKeyRJMXLMANTRYCBL-UHFFFAOYSA-N
XLogP4.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.77
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-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate
CID 87340073
2-methylpropyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate
CID 87339996
2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid
CID 87342304
butyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate
CID 87341696
propyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate
CID 87342383
2-methylpropyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate
CID 87342302
butyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
CID 87340032
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate
CID 87341125
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate
CID 87342530
methyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87340736
butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate
CID 87341357
propan-2-yl 2-(5,5-difluorohexylsulfanyl)pentanoate
CID 87340629

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate?
The IUPAC name of propan-2-yl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate (CID 87341659) is propan-2-yl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate.
What is the SMILES notation for propan-2-yl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate?
The canonical SMILES for propan-2-yl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate is CC(C)CC(SCCCC(F)(F)C(F)F)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate?
The InChIKey is RJMXLMANTRYCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F4O2S/c1-9(2)8-11(12(19)20-10(3)4)21-7-5-6-14(17,18)13(15)16/h9-11,13H,5-8H2,1-4H3.
What are the key properties of propan-2-yl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate?
propan-2-yl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate has a molecular weight of 332.40 g/mol, XLogP of 4.77, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate is sourced from PubChem (CID 87341659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).