ethyl 2-(7-fluoroheptylsulfanyl)acetate

C11H21FO2S — CID 123512588

IUPACethyl 2-(7-fluoroheptylsulfanyl)acetate
SMILESCCOC(=O)CSCCCCCCCF
InChIInChI=1S/C11H21FO2S/c1-2-14-11(13)10-15-9-7-5-3-4-6-8-12/h2-10H2,1H3
InChIKeyBIRDCJYZTKQQPG-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.20
Rot. Bonds10

About ethyl 2-(7-fluoroheptylsulfanyl)acetate

ethyl 2-(7-fluoroheptylsulfanyl)acetate (PubChem CID 123512588) has the molecular formula C11H21FO2S and a molecular weight of 236.35 g/mol. Its IUPAC name is ethyl 2-(7-fluoroheptylsulfanyl)acetate.

Molecular Properties

Compound Nameethyl 2-(7-fluoroheptylsulfanyl)acetate
PubChem CID123512588
Molecular FormulaC11H21FO2S
Molecular Weight236.35 g/mol
Exact Mass236.12
IUPAC Nameethyl 2-(7-fluoroheptylsulfanyl)acetate
SMILESCCOC(=O)CSCCCCCCCF
InChIInChI=1S/C11H21FO2S/c1-2-14-11(13)10-15-9-7-5-3-4-6-8-12/h2-10H2,1H3
InChIKeyBIRDCJYZTKQQPG-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 2-(7-fluoroheptylsulfanyl)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-(6-fluorohexylsulfanyl)acetate
CID 123471826
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
tris[(2-hexadecylsulfanylacetyl)oxy]stannyl 2-hexadecylsulfanylacetate
CID 139725694
ethyl 2-(3-hydroxy-3-methylbutyl)sulfanylacetate
CID 79176458
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-(7-fluoroheptylsulfanyl)acetate?
The IUPAC name of ethyl 2-(7-fluoroheptylsulfanyl)acetate (CID 123512588) is ethyl 2-(7-fluoroheptylsulfanyl)acetate.
What is the SMILES notation for ethyl 2-(7-fluoroheptylsulfanyl)acetate?
The canonical SMILES for ethyl 2-(7-fluoroheptylsulfanyl)acetate is CCOC(=O)CSCCCCCCCF.
What is the InChIKey of ethyl 2-(7-fluoroheptylsulfanyl)acetate?
The InChIKey is BIRDCJYZTKQQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21FO2S/c1-2-14-11(13)10-15-9-7-5-3-4-6-8-12/h2-10H2,1H3.
What are the key properties of ethyl 2-(7-fluoroheptylsulfanyl)acetate?
ethyl 2-(7-fluoroheptylsulfanyl)acetate has a molecular weight of 236.35 g/mol, XLogP of 3.20, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-fluoroheptylsulfanyl)acetate is sourced from PubChem (CID 123512588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).