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

C13H23F3O2S — CID 87341125

IUPACpropan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate
SMILESCCCC(SCCCCC(F)(F)F)C(=O)OC(C)C
InChIInChI=1S/C13H23F3O2S/c1-4-7-11(12(17)18-10(2)3)19-9-6-5-8-13(14,15)16/h10-11H,4-9H2,1-3H3
InChIKeyVOMLDZKUVORKFI-UHFFFAOYSA-N
MW300.39 g/mol
LogP4.57
Rot. Bonds9

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

propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate (PubChem CID 87341125) has the molecular formula C13H23F3O2S and a molecular weight of 300.39 g/mol. Its IUPAC name is propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate
PubChem CID87341125
Molecular FormulaC13H23F3O2S
Molecular Weight300.39 g/mol
Exact Mass300.14
IUPAC Namepropan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate
SMILESCCCC(SCCCCC(F)(F)F)C(=O)OC(C)C
InChIInChI=1S/C13H23F3O2S/c1-4-7-11(12(17)18-10(2)3)19-9-6-5-8-13(14,15)16/h10-11H,4-9H2,1-3H3
InChIKeyVOMLDZKUVORKFI-UHFFFAOYSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 54.57
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-difluorohexylsulfanyl)pentanoate
CID 87340629
methyl 2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340963
propan-2-yl 2-(4-fluoropentylsulfanyl)pentanoate
CID 87341735
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)propanoate
CID 87342242
ethyl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate
CID 87339931
propyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87339916
butyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87342113
ethyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342162
ethyl 2-(6,6-difluoroheptylsulfanyl)pentanoate
CID 87341093
2-methylpropyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342202
2-(5,5,5-trifluoropentylsulfanyl)hexanoic acid
CID 87340578

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate?
The IUPAC name of propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate (CID 87341125) is propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate.
What is the SMILES notation for propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate?
The canonical SMILES for propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate is CCCC(SCCCCC(F)(F)F)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate?
The InChIKey is VOMLDZKUVORKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3O2S/c1-4-7-11(12(17)18-10(2)3)19-9-6-5-8-13(14,15)16/h10-11H,4-9H2,1-3H3.
What are the key properties of propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate?
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate has a molecular weight of 300.39 g/mol, XLogP of 4.57, 9 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)pentanoate is sourced from PubChem (CID 87341125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).