2-(3,3,3-trifluoropropylsulfanyl)butyl butanoate

C11H19F3O2S — CID 174660163

IUPAC2-(3,3,3-trifluoropropylsulfanyl)butyl butanoate
SMILESCCCC(=O)OCC(CC)SCCC(F)(F)F
InChIInChI=1S/C11H19F3O2S/c1-3-5-10(15)16-8-9(4-2)17-7-6-11(12,13)14/h9H,3-8H2,1-2H3
InChIKeyBIPLMDJYKOHOBB-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.79
Rot. Bonds8

About 2-(3,3,3-trifluoropropylsulfanyl)butyl butanoate

2-(3,3,3-trifluoropropylsulfanyl)butyl butanoate (PubChem CID 174660163) has the molecular formula C11H19F3O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropylsulfanyl)butyl butanoate.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropylsulfanyl)butyl butanoate
PubChem CID174660163
Molecular FormulaC11H19F3O2S
Molecular Weight272.33 g/mol
Exact Mass272.11
IUPAC Name2-(3,3,3-trifluoropropylsulfanyl)butyl butanoate
SMILESCCCC(=O)OCC(CC)SCCC(F)(F)F
InChIInChI=1S/C11H19F3O2S/c1-3-5-10(15)16-8-9(4-2)17-7-6-11(12,13)14/h9H,3-8H2,1-2H3
InChIKeyBIPLMDJYKOHOBB-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
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

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Related Compounds

2-(4,4,4-trifluorobutylsulfanyl)butyl pentanoate
CID 174648552
2-(6,6-difluoroheptylsulfanyl)butyl butanoate
CID 174648374
2-(4,4,4-trifluorobutylsulfanyl)propyl pentanoate
CID 174648418
[(2S)-2-butanoyloxybutyl] butanoate
CID 129404084
1-(3,3,3-trifluoropropylsulfanyl)propyl acetate
CID 174648385
2-methylpropyl 2-(3,3,3-trifluoropropylsulfanyl)acetate
CID 123308877
2-aminopropyl butanoate
CID 87536199
3-(trifluoromethylsulfonylsulfamoyl)propyl 3-(3-hexan-3-ylsulfanylpropylsulfanyl)propanoate
CID 170545928
tert-butyl 2-(3,3,3-trifluoropropylsulfanyl)heptanoate
CID 87341099
[2-butanoyloxy-3-[2,3-di(butanoyloxy)propoxy]propyl] butanoate
CID 551549
1,1,1-trifluoropropan-2-yl butanoate
CID 135290882
ethyl 3-butanoyloxy-2-methylpropanoate
CID 174484909

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropylsulfanyl)butyl butanoate?
The IUPAC name of 2-(3,3,3-trifluoropropylsulfanyl)butyl butanoate (CID 174660163) is 2-(3,3,3-trifluoropropylsulfanyl)butyl butanoate.
What is the SMILES notation for 2-(3,3,3-trifluoropropylsulfanyl)butyl butanoate?
The canonical SMILES for 2-(3,3,3-trifluoropropylsulfanyl)butyl butanoate is CCCC(=O)OCC(CC)SCCC(F)(F)F.
What is the InChIKey of 2-(3,3,3-trifluoropropylsulfanyl)butyl butanoate?
The InChIKey is BIPLMDJYKOHOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3O2S/c1-3-5-10(15)16-8-9(4-2)17-7-6-11(12,13)14/h9H,3-8H2,1-2H3.
What are the key properties of 2-(3,3,3-trifluoropropylsulfanyl)butyl butanoate?
2-(3,3,3-trifluoropropylsulfanyl)butyl butanoate has a molecular weight of 272.33 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropylsulfanyl)butyl butanoate is sourced from PubChem (CID 174660163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).