ethyl 2-(4-fluoroheptylsulfanyl)propanoate

C12H23FO2S — CID 87339844

IUPACethyl 2-(4-fluoroheptylsulfanyl)propanoate
SMILESCCCC(F)CCCSC(C)C(=O)OCC
InChIInChI=1S/C12H23FO2S/c1-4-7-11(13)8-6-9-16-10(3)12(14)15-5-2/h10-11H,4-9H2,1-3H3
InChIKeyKIMWDIMOPCFCFY-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.59
Rot. Bonds9

About ethyl 2-(4-fluoroheptylsulfanyl)propanoate

ethyl 2-(4-fluoroheptylsulfanyl)propanoate (PubChem CID 87339844) has the molecular formula C12H23FO2S and a molecular weight of 250.38 g/mol. Its IUPAC name is ethyl 2-(4-fluoroheptylsulfanyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(4-fluoroheptylsulfanyl)propanoate
PubChem CID87339844
Molecular FormulaC12H23FO2S
Molecular Weight250.38 g/mol
Exact Mass250.14
IUPAC Nameethyl 2-(4-fluoroheptylsulfanyl)propanoate
SMILESCCCC(F)CCCSC(C)C(=O)OCC
InChIInChI=1S/C12H23FO2S/c1-4-7-11(13)8-6-9-16-10(3)12(14)15-5-2/h10-11H,4-9H2,1-3H3
InChIKeyKIMWDIMOPCFCFY-UHFFFAOYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.59
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

Diethyl thiodipropionate
CID 69603
Propanoic acid, 3-(butylthio)-, ethyl ester
CID 109982
Propanoic acid, 3-(hexylthio)-, methyl ester
CID 105828
Ethyl 2-(dodecylthio)acetate
CID 4415057
Propanoic acid, 3-(octylthio)-, methyl ester
CID 116776
Methyl 2-octylsulfanylacetate
CID 10680364
2-(Dodecylthio)ethyl acetate
CID 129727190
2-(Decylthio)ethyl acetate
CID 129727193
Ethyl 3-(hexylsulfanyl)-2-methylpropionate
CID 129740147
5-(Perfluorohexyl)-3-thia-pentanol Acetate
CID 20397536
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecylsulfanyl)ethyl acetate
CID 20397541
2-(5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluorodecylsulfanyl)ethyl acetate
CID 20397545

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluoroheptylsulfanyl)propanoate?
The IUPAC name of ethyl 2-(4-fluoroheptylsulfanyl)propanoate (CID 87339844) is ethyl 2-(4-fluoroheptylsulfanyl)propanoate.
What is the SMILES notation for ethyl 2-(4-fluoroheptylsulfanyl)propanoate?
The canonical SMILES for ethyl 2-(4-fluoroheptylsulfanyl)propanoate is CCCC(F)CCCSC(C)C(=O)OCC.
What is the InChIKey of ethyl 2-(4-fluoroheptylsulfanyl)propanoate?
The InChIKey is KIMWDIMOPCFCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FO2S/c1-4-7-11(13)8-6-9-16-10(3)12(14)15-5-2/h10-11H,4-9H2,1-3H3.
What are the key properties of ethyl 2-(4-fluoroheptylsulfanyl)propanoate?
ethyl 2-(4-fluoroheptylsulfanyl)propanoate has a molecular weight of 250.38 g/mol, XLogP of 3.59, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluoroheptylsulfanyl)propanoate is sourced from PubChem (CID 87339844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).