ethyl 2-[2-(3-fluorophenyl)sulfanylacetyl]pentanoate

C15H19FO3S — CID 83050090

IUPACethyl 2-[2-(3-fluorophenyl)sulfanylacetyl]pentanoate
SMILESCCCC(C(=O)CSc1cccc(F)c1)C(=O)OCC
InChIInChI=1S/C15H19FO3S/c1-3-6-13(15(18)19-4-2)14(17)10-20-12-8-5-7-11(16)9-12/h5,7-9,13H,3-4,6,10H2,1-2H3
InChIKeyRICQZCJNOJMRFK-UHFFFAOYSA-N
MW298.38 g/mol
LogP3.47
Rot. Bonds8

About ethyl 2-[2-(3-fluorophenyl)sulfanylacetyl]pentanoate

ethyl 2-[2-(3-fluorophenyl)sulfanylacetyl]pentanoate (PubChem CID 83050090) has the molecular formula C15H19FO3S and a molecular weight of 298.38 g/mol. Its IUPAC name is ethyl 2-[2-(3-fluorophenyl)sulfanylacetyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[2-(3-fluorophenyl)sulfanylacetyl]pentanoate
PubChem CID83050090
Molecular FormulaC15H19FO3S
Molecular Weight298.38 g/mol
Exact Mass298.10
IUPAC Nameethyl 2-[2-(3-fluorophenyl)sulfanylacetyl]pentanoate
SMILESCCCC(C(=O)CSc1cccc(F)c1)C(=O)OCC
InChIInChI=1S/C15H19FO3S/c1-3-6-13(15(18)19-4-2)14(17)10-20-12-8-5-7-11(16)9-12/h5,7-9,13H,3-4,6,10H2,1-2H3
InChIKeyRICQZCJNOJMRFK-UHFFFAOYSA-N
XLogP3.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 66071013
1-(3-fluorophenyl)sulfanyl-4-methylidenehexan-2-one
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ethyl 3-(3-fluorophenyl)-2,3-dihydroxypropanoate
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ethyl 2-(3-fluorophenyl)-2-isocyanoacetate
CID 140839198
ethyl 2-[3-(difluoromethoxy)phenyl]sulfanylacetate
CID 166669650
2-(3-fluorophenyl)sulfanyl-1-(4-methylcyclohexyl)ethanone
CID 66071426
1-(4-fluoro-3-methylphenyl)-2-(3-fluorophenyl)sulfanylethanone
CID 66072671
diethyl 2-propylpropanedioate;2-methylsulfanylphenol
CID 174285868
ethyl 2-fluoro-2-(3-fluorophenoxy)acetate
CID 79356645
1-(3,4-dimethylphenyl)-3-(3-fluorophenyl)sulfanylpropan-2-one
CID 66072049
1-(4-fluorophenyl)-3-(3-fluorophenyl)sulfanylpropan-2-one
CID 66070184

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-fluorophenyl)sulfanylacetyl]pentanoate?
The IUPAC name of ethyl 2-[2-(3-fluorophenyl)sulfanylacetyl]pentanoate (CID 83050090) is ethyl 2-[2-(3-fluorophenyl)sulfanylacetyl]pentanoate.
What is the SMILES notation for ethyl 2-[2-(3-fluorophenyl)sulfanylacetyl]pentanoate?
The canonical SMILES for ethyl 2-[2-(3-fluorophenyl)sulfanylacetyl]pentanoate is CCCC(C(=O)CSc1cccc(F)c1)C(=O)OCC.
What is the InChIKey of ethyl 2-[2-(3-fluorophenyl)sulfanylacetyl]pentanoate?
The InChIKey is RICQZCJNOJMRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO3S/c1-3-6-13(15(18)19-4-2)14(17)10-20-12-8-5-7-11(16)9-12/h5,7-9,13H,3-4,6,10H2,1-2H3.
What are the key properties of ethyl 2-[2-(3-fluorophenyl)sulfanylacetyl]pentanoate?
ethyl 2-[2-(3-fluorophenyl)sulfanylacetyl]pentanoate has a molecular weight of 298.38 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-fluorophenyl)sulfanylacetyl]pentanoate is sourced from PubChem (CID 83050090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).