2-(4,4,4-trifluorobutylsulfanyl)propyl pentanoate

C12H21F3O2S — CID 174648418

IUPAC2-(4,4,4-trifluorobutylsulfanyl)propyl pentanoate
SMILESCCCCC(=O)OCC(C)SCCCC(F)(F)F
InChIInChI=1S/C12H21F3O2S/c1-3-4-6-11(16)17-9-10(2)18-8-5-7-12(13,14)15/h10H,3-9H2,1-2H3
InChIKeyJQJJSLQJYAKEOZ-UHFFFAOYSA-N
MW286.36 g/mol
LogP4.18
Rot. Bonds9

About 2-(4,4,4-trifluorobutylsulfanyl)propyl pentanoate

2-(4,4,4-trifluorobutylsulfanyl)propyl pentanoate (PubChem CID 174648418) has the molecular formula C12H21F3O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutylsulfanyl)propyl pentanoate.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutylsulfanyl)propyl pentanoate
PubChem CID174648418
Molecular FormulaC12H21F3O2S
Molecular Weight286.36 g/mol
Exact Mass286.12
IUPAC Name2-(4,4,4-trifluorobutylsulfanyl)propyl pentanoate
SMILESCCCCC(=O)OCC(C)SCCCC(F)(F)F
InChIInChI=1S/C12H21F3O2S/c1-3-4-6-11(16)17-9-10(2)18-8-5-7-12(13,14)15/h10H,3-9H2,1-2H3
InChIKeyJQJJSLQJYAKEOZ-UHFFFAOYSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 54.18
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

2-(4,4,4-trifluorobutylsulfanyl)butyl pentanoate
CID 174648552
2-(7,7-difluoro-4-methylheptyl)sulfanylpropyl pentanoate
CID 174648403
2-methylpropyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342202
2-(3,3,3-trifluoropropylsulfanyl)butyl butanoate
CID 174660163
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate
CID 87342530
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate
CID 87341125
2-(6,6-difluoroheptylsulfanyl)butyl butanoate
CID 174648374
6,6,6-trifluorohexylsulfanyl hexanoate
CID 162541325
(3-decanoyloxy-2-methylpropyl) dodecanoate
CID 178043499
propyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340124
2-cyanopropyl pentanoate
CID 86135005
ethyl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate
CID 87339931

Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluorobutylsulfanyl)propyl pentanoate?
The IUPAC name of 2-(4,4,4-trifluorobutylsulfanyl)propyl pentanoate (CID 174648418) is 2-(4,4,4-trifluorobutylsulfanyl)propyl pentanoate.
What is the SMILES notation for 2-(4,4,4-trifluorobutylsulfanyl)propyl pentanoate?
The canonical SMILES for 2-(4,4,4-trifluorobutylsulfanyl)propyl pentanoate is CCCCC(=O)OCC(C)SCCCC(F)(F)F.
What is the InChIKey of 2-(4,4,4-trifluorobutylsulfanyl)propyl pentanoate?
The InChIKey is JQJJSLQJYAKEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3O2S/c1-3-4-6-11(16)17-9-10(2)18-8-5-7-12(13,14)15/h10H,3-9H2,1-2H3.
What are the key properties of 2-(4,4,4-trifluorobutylsulfanyl)propyl pentanoate?
2-(4,4,4-trifluorobutylsulfanyl)propyl pentanoate has a molecular weight of 286.36 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutylsulfanyl)propyl pentanoate is sourced from PubChem (CID 174648418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).