ethyl 2-fluoro-2-methylsulfanyl-2-phenylacetate

C11H13FO2S — CID 135038690

IUPACethyl 2-fluoro-2-methylsulfanyl-2-phenylacetate
SMILESCCOC(=O)C(F)(SC)c1ccccc1
InChIInChI=1S/C11H13FO2S/c1-3-14-10(13)11(12,15-2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyPKZXNNCDURINBI-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.73
Rot. Bonds4

About ethyl 2-fluoro-2-methylsulfanyl-2-phenylacetate

ethyl 2-fluoro-2-methylsulfanyl-2-phenylacetate (PubChem CID 135038690) has the molecular formula C11H13FO2S and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 2-fluoro-2-methylsulfanyl-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-methylsulfanyl-2-phenylacetate
PubChem CID135038690
Molecular FormulaC11H13FO2S
Molecular Weight228.29 g/mol
Exact Mass228.06
IUPAC Nameethyl 2-fluoro-2-methylsulfanyl-2-phenylacetate
SMILESCCOC(=O)C(F)(SC)c1ccccc1
InChIInChI=1S/C11H13FO2S/c1-3-14-10(13)11(12,15-2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyPKZXNNCDURINBI-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Phenthoate
CID 17435
Allyl phenylacetate
CID 15717
Methyl phenylacetate
CID 7559
Phenethyl hexanoate
CID 61384
Ethyl phenylacetate
CID 7590
Isopropyl Phenylacetate
CID 62553
Isoamyl phenylacetate
CID 7600
Ethyl 3-phenylpropionate
CID 16237
Isobutyl phenylacetate
CID 60998
Phenethyl valerate
CID 81964
Hexyl phenylacetate
CID 221691
Phenethyl octanoate
CID 229888

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-methylsulfanyl-2-phenylacetate?
The IUPAC name of ethyl 2-fluoro-2-methylsulfanyl-2-phenylacetate (CID 135038690) is ethyl 2-fluoro-2-methylsulfanyl-2-phenylacetate.
What is the SMILES notation for ethyl 2-fluoro-2-methylsulfanyl-2-phenylacetate?
The canonical SMILES for ethyl 2-fluoro-2-methylsulfanyl-2-phenylacetate is CCOC(=O)C(F)(SC)c1ccccc1.
What is the InChIKey of ethyl 2-fluoro-2-methylsulfanyl-2-phenylacetate?
The InChIKey is PKZXNNCDURINBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2S/c1-3-14-10(13)11(12,15-2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 2-fluoro-2-methylsulfanyl-2-phenylacetate?
ethyl 2-fluoro-2-methylsulfanyl-2-phenylacetate has a molecular weight of 228.29 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-methylsulfanyl-2-phenylacetate is sourced from PubChem (CID 135038690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).