propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)propanoate

C11H19F3O2S — CID 87342242

IUPACpropan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)propanoate
SMILESCC(C)OC(=O)C(C)SCCCCC(F)(F)F
InChIInChI=1S/C11H19F3O2S/c1-8(2)16-10(15)9(3)17-7-5-4-6-11(12,13)14/h8-9H,4-7H2,1-3H3
InChIKeyIFPUABDBICCEFB-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.79
Rot. Bonds7

About propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)propanoate

propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)propanoate (PubChem CID 87342242) has the molecular formula C11H19F3O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)propanoate
PubChem CID87342242
Molecular FormulaC11H19F3O2S
Molecular Weight272.33 g/mol
Exact Mass272.11
IUPAC Namepropan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)propanoate
SMILESCC(C)OC(=O)C(C)SCCCCC(F)(F)F
InChIInChI=1S/C11H19F3O2S/c1-8(2)16-10(15)9(3)17-7-5-4-6-11(12,13)14/h8-9H,4-7H2,1-3H3
InChIKeyIFPUABDBICCEFB-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate
CID 87342530
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate
CID 87341125
propan-2-yl 2-(4,4-difluoroheptylsulfanyl)propanoate
CID 87339943
propan-2-yl 2-(5,5-difluorohexylsulfanyl)pentanoate
CID 87340629
2-methylpropyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate
CID 87342302
tert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate
CID 87340880
propyl 2-(6,6-difluoroheptylsulfanyl)propanoate
CID 87341127
dipropan-2-yl 2-(3,3,3-trifluoropropyl)propanedioate
CID 113360241
propyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340124
ethyl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate
CID 87339931
methyl 2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340963
propan-2-yl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate
CID 87341659

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)propanoate?
The IUPAC name of propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)propanoate (CID 87342242) is propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)propanoate.
What is the SMILES notation for propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)propanoate?
The canonical SMILES for propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)propanoate is CC(C)OC(=O)C(C)SCCCCC(F)(F)F.
What is the InChIKey of propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)propanoate?
The InChIKey is IFPUABDBICCEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3O2S/c1-8(2)16-10(15)9(3)17-7-5-4-6-11(12,13)14/h8-9H,4-7H2,1-3H3.
What are the key properties of propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)propanoate?
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)propanoate has a molecular weight of 272.33 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)propanoate is sourced from PubChem (CID 87342242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).