ethyl 2-(6-fluorohexylsulfanyl)acetate

C10H19FO2S — CID 123471826

IUPACethyl 2-(6-fluorohexylsulfanyl)acetate
SMILESCCOC(=O)CSCCCCCCF
InChIInChI=1S/C10H19FO2S/c1-2-13-10(12)9-14-8-6-4-3-5-7-11/h2-9H2,1H3
InChIKeyVFOMDRFKLWAVIR-UHFFFAOYSA-N
MW222.32 g/mol
LogP2.81
Rot. Bonds9

About ethyl 2-(6-fluorohexylsulfanyl)acetate

ethyl 2-(6-fluorohexylsulfanyl)acetate (PubChem CID 123471826) has the molecular formula C10H19FO2S and a molecular weight of 222.32 g/mol. Its IUPAC name is ethyl 2-(6-fluorohexylsulfanyl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-fluorohexylsulfanyl)acetate
PubChem CID123471826
Molecular FormulaC10H19FO2S
Molecular Weight222.32 g/mol
Exact Mass222.11
IUPAC Nameethyl 2-(6-fluorohexylsulfanyl)acetate
SMILESCCOC(=O)CSCCCCCCF
InChIInChI=1S/C10H19FO2S/c1-2-13-10(12)9-14-8-6-4-3-5-7-11/h2-9H2,1H3
InChIKeyVFOMDRFKLWAVIR-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
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'}

Analyze ethyl 2-(6-fluorohexylsulfanyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(7-fluoroheptylsulfanyl)acetate
CID 123512588
ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate
CID 121219812
ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanylethylsulfanyl]acetate
CID 86061361
ethyl 2-(2-hydroxyethylsulfanyl)acetate
CID 11030166
ethyl 18-fluorooctadecanoate
CID 155894246
ethyl 6-fluorohexanoate
CID 11518
ethyl 2-(2-methylsulfonylethylsulfanyl)acetate
CID 60672364
ethyl 2-(3-hydroxy-3-methylbutyl)sulfanylacetate
CID 79176458
tris[(2-hexadecylsulfanylacetyl)oxy]stannyl 2-hexadecylsulfanylacetate
CID 139725694
methyl 2-hexylsulfanylacetate
CID 12820437
ethyl 2-(2-phosphonooxyethylsulfanyl)acetate
CID 88896715
6-bromohexyl 2-tetradecylsulfanylacetate
CID 177036222

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-fluorohexylsulfanyl)acetate?
The IUPAC name of ethyl 2-(6-fluorohexylsulfanyl)acetate (CID 123471826) is ethyl 2-(6-fluorohexylsulfanyl)acetate.
What is the SMILES notation for ethyl 2-(6-fluorohexylsulfanyl)acetate?
The canonical SMILES for ethyl 2-(6-fluorohexylsulfanyl)acetate is CCOC(=O)CSCCCCCCF.
What is the InChIKey of ethyl 2-(6-fluorohexylsulfanyl)acetate?
The InChIKey is VFOMDRFKLWAVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19FO2S/c1-2-13-10(12)9-14-8-6-4-3-5-7-11/h2-9H2,1H3.
What are the key properties of ethyl 2-(6-fluorohexylsulfanyl)acetate?
ethyl 2-(6-fluorohexylsulfanyl)acetate has a molecular weight of 222.32 g/mol, XLogP of 2.81, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-fluorohexylsulfanyl)acetate is sourced from PubChem (CID 123471826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).