ethyl 2-(4-fluorophenyl)sulfanylpentanoate

C13H17FO2S — CID 79004770

IUPACethyl 2-(4-fluorophenyl)sulfanylpentanoate
SMILESCCCC(Sc1ccc(F)cc1)C(=O)OCC
InChIInChI=1S/C13H17FO2S/c1-3-5-12(13(15)16-4-2)17-11-8-6-10(14)7-9-11/h6-9,12H,3-5H2,1-2H3
InChIKeyWNZBBFVBZXZAEC-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.65
Rot. Bonds6

About ethyl 2-(4-fluorophenyl)sulfanylpentanoate

ethyl 2-(4-fluorophenyl)sulfanylpentanoate (PubChem CID 79004770) has the molecular formula C13H17FO2S and a molecular weight of 256.34 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)sulfanylpentanoate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)sulfanylpentanoate
PubChem CID79004770
Molecular FormulaC13H17FO2S
Molecular Weight256.34 g/mol
Exact Mass256.09
IUPAC Nameethyl 2-(4-fluorophenyl)sulfanylpentanoate
SMILESCCCC(Sc1ccc(F)cc1)C(=O)OCC
InChIInChI=1S/C13H17FO2S/c1-3-5-12(13(15)16-4-2)17-11-8-6-10(14)7-9-11/h6-9,12H,3-5H2,1-2H3
InChIKeyWNZBBFVBZXZAEC-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-(4-fluorophenyl)sulfanylpentanoate 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-(3,4-dichlorophenyl)sulfanylpentanoate
CID 83038097
ethyl 2-[4-[1-(ethylamino)ethyl]phenyl]sulfanylpentanoate
CID 83052085
methyl 2-(4-aminophenyl)sulfanylpentanoate
CID 90180068
ethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate
CID 95573889
ethyl 2-(4-fluorophenyl)-2-(4-hydroxyphenyl)sulfanylacetate
CID 141025572
ethyl 2-(2-methylphenyl)sulfanylpentanoate
CID 79004796
ethyl 2-(4-chlorophenyl)sulfanylbutanoate
CID 11345949
ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate
CID 82164881
3-(1-ethoxy-1-oxopentan-2-yl)sulfanylbenzoic acid
CID 83038475
2-(4-fluorophenyl)sulfanylbutanoate
CID 57353538
ethyl 2-(3,4-dimethylphenyl)sulfanylbutanoate
CID 60730667
ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpentanoate
CID 83036335

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)sulfanylpentanoate?
The IUPAC name of ethyl 2-(4-fluorophenyl)sulfanylpentanoate (CID 79004770) is ethyl 2-(4-fluorophenyl)sulfanylpentanoate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)sulfanylpentanoate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)sulfanylpentanoate is CCCC(Sc1ccc(F)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-(4-fluorophenyl)sulfanylpentanoate?
The InChIKey is WNZBBFVBZXZAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2S/c1-3-5-12(13(15)16-4-2)17-11-8-6-10(14)7-9-11/h6-9,12H,3-5H2,1-2H3.
What are the key properties of ethyl 2-(4-fluorophenyl)sulfanylpentanoate?
ethyl 2-(4-fluorophenyl)sulfanylpentanoate has a molecular weight of 256.34 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)sulfanylpentanoate is sourced from PubChem (CID 79004770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).