methyl 3-fluoro-6-methyl-2-(phenylsulfanylmethyl)benzoate

C16H15FO2S — CID 58304528

IUPACmethyl 3-fluoro-6-methyl-2-(phenylsulfanylmethyl)benzoate
SMILESCOC(=O)c1c(C)ccc(F)c1CSc1ccccc1
InChIInChI=1S/C16H15FO2S/c1-11-8-9-14(17)13(15(11)16(18)19-2)10-20-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3
InChIKeyLGRMLFAKZPBHGA-UHFFFAOYSA-N
MW290.36 g/mol
LogP4.21
Rot. Bonds4

About methyl 3-fluoro-6-methyl-2-(phenylsulfanylmethyl)benzoate

methyl 3-fluoro-6-methyl-2-(phenylsulfanylmethyl)benzoate (PubChem CID 58304528) has the molecular formula C16H15FO2S and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 3-fluoro-6-methyl-2-(phenylsulfanylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-6-methyl-2-(phenylsulfanylmethyl)benzoate
PubChem CID58304528
Molecular FormulaC16H15FO2S
Molecular Weight290.36 g/mol
Exact Mass290.08
IUPAC Namemethyl 3-fluoro-6-methyl-2-(phenylsulfanylmethyl)benzoate
SMILESCOC(=O)c1c(C)ccc(F)c1CSc1ccccc1
InChIInChI=1S/C16H15FO2S/c1-11-8-9-14(17)13(15(11)16(18)19-2)10-20-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3
InChIKeyLGRMLFAKZPBHGA-UHFFFAOYSA-N
XLogP4.21
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 ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-6-methyl-2-(phenylsulfanylmethyl)benzoate?
The IUPAC name of methyl 3-fluoro-6-methyl-2-(phenylsulfanylmethyl)benzoate (CID 58304528) is methyl 3-fluoro-6-methyl-2-(phenylsulfanylmethyl)benzoate.
What is the SMILES notation for methyl 3-fluoro-6-methyl-2-(phenylsulfanylmethyl)benzoate?
The canonical SMILES for methyl 3-fluoro-6-methyl-2-(phenylsulfanylmethyl)benzoate is COC(=O)c1c(C)ccc(F)c1CSc1ccccc1.
What is the InChIKey of methyl 3-fluoro-6-methyl-2-(phenylsulfanylmethyl)benzoate?
The InChIKey is LGRMLFAKZPBHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO2S/c1-11-8-9-14(17)13(15(11)16(18)19-2)10-20-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3.
What are the key properties of methyl 3-fluoro-6-methyl-2-(phenylsulfanylmethyl)benzoate?
methyl 3-fluoro-6-methyl-2-(phenylsulfanylmethyl)benzoate has a molecular weight of 290.36 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-6-methyl-2-(phenylsulfanylmethyl)benzoate is sourced from PubChem (CID 58304528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).