ethyl 2-(4-fluorohexylsulfanyl)acetate

C10H19FO2S — CID 123353146

IUPACethyl 2-(4-fluorohexylsulfanyl)acetate
SMILESCCOC(=O)CSCCCC(F)CC
InChIInChI=1S/C10H19FO2S/c1-3-9(11)6-5-7-14-8-10(12)13-4-2/h9H,3-8H2,1-2H3
InChIKeyWXLAOXBTQNTYGQ-UHFFFAOYSA-N
MW222.32 g/mol
LogP2.81
Rot. Bonds8

About ethyl 2-(4-fluorohexylsulfanyl)acetate

ethyl 2-(4-fluorohexylsulfanyl)acetate (PubChem CID 123353146) has the molecular formula C10H19FO2S and a molecular weight of 222.32 g/mol. Its IUPAC name is ethyl 2-(4-fluorohexylsulfanyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-fluorohexylsulfanyl)acetate
PubChem CID123353146
Molecular FormulaC10H19FO2S
Molecular Weight222.32 g/mol
Exact Mass222.11
IUPAC Nameethyl 2-(4-fluorohexylsulfanyl)acetate
SMILESCCOC(=O)CSCCCC(F)CC
InChIInChI=1S/C10H19FO2S/c1-3-9(11)6-5-7-14-8-10(12)13-4-2/h9H,3-8H2,1-2H3
InChIKeyWXLAOXBTQNTYGQ-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.32
LogP ≤ 52.81
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorohexylsulfanyl)acetate?
The IUPAC name of ethyl 2-(4-fluorohexylsulfanyl)acetate (CID 123353146) is ethyl 2-(4-fluorohexylsulfanyl)acetate.
What is the SMILES notation for ethyl 2-(4-fluorohexylsulfanyl)acetate?
The canonical SMILES for ethyl 2-(4-fluorohexylsulfanyl)acetate is CCOC(=O)CSCCCC(F)CC.
What is the InChIKey of ethyl 2-(4-fluorohexylsulfanyl)acetate?
The InChIKey is WXLAOXBTQNTYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19FO2S/c1-3-9(11)6-5-7-14-8-10(12)13-4-2/h9H,3-8H2,1-2H3.
What are the key properties of ethyl 2-(4-fluorohexylsulfanyl)acetate?
ethyl 2-(4-fluorohexylsulfanyl)acetate has a molecular weight of 222.32 g/mol, XLogP of 2.81, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorohexylsulfanyl)acetate is sourced from PubChem (CID 123353146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).