methyl 2-(3-fluoro-4-phenylphenyl)-2-methylsulfanylacetate

C16H15FO2S — CID 12940077

IUPACmethyl 2-(3-fluoro-4-phenylphenyl)-2-methylsulfanylacetate
SMILESCOC(=O)C(SC)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C16H15FO2S/c1-19-16(18)15(20-2)12-8-9-13(14(17)10-12)11-6-4-3-5-7-11/h3-10,15H,1-2H3
InChIKeyFYEGMJDYZQVQDE-UHFFFAOYSA-N
MW290.36 g/mol
LogP4.07
Rot. Bonds4

About methyl 2-(3-fluoro-4-phenylphenyl)-2-methylsulfanylacetate

methyl 2-(3-fluoro-4-phenylphenyl)-2-methylsulfanylacetate (PubChem CID 12940077) has the molecular formula C16H15FO2S and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 2-(3-fluoro-4-phenylphenyl)-2-methylsulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(3-fluoro-4-phenylphenyl)-2-methylsulfanylacetate
PubChem CID12940077
Molecular FormulaC16H15FO2S
Molecular Weight290.36 g/mol
Exact Mass290.08
IUPAC Namemethyl 2-(3-fluoro-4-phenylphenyl)-2-methylsulfanylacetate
SMILESCOC(=O)C(SC)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C16H15FO2S/c1-19-16(18)15(20-2)12-8-9-13(14(17)10-12)11-6-4-3-5-7-11/h3-10,15H,1-2H3
InChIKeyFYEGMJDYZQVQDE-UHFFFAOYSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-fluoro-4-phenylphenyl)-2-methylsulfanylacetate?
The IUPAC name of methyl 2-(3-fluoro-4-phenylphenyl)-2-methylsulfanylacetate (CID 12940077) is methyl 2-(3-fluoro-4-phenylphenyl)-2-methylsulfanylacetate.
What is the SMILES notation for methyl 2-(3-fluoro-4-phenylphenyl)-2-methylsulfanylacetate?
The canonical SMILES for methyl 2-(3-fluoro-4-phenylphenyl)-2-methylsulfanylacetate is COC(=O)C(SC)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of methyl 2-(3-fluoro-4-phenylphenyl)-2-methylsulfanylacetate?
The InChIKey is FYEGMJDYZQVQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO2S/c1-19-16(18)15(20-2)12-8-9-13(14(17)10-12)11-6-4-3-5-7-11/h3-10,15H,1-2H3.
What are the key properties of methyl 2-(3-fluoro-4-phenylphenyl)-2-methylsulfanylacetate?
methyl 2-(3-fluoro-4-phenylphenyl)-2-methylsulfanylacetate has a molecular weight of 290.36 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-fluoro-4-phenylphenyl)-2-methylsulfanylacetate is sourced from PubChem (CID 12940077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).