methyl 2-benzylsulfanyl-3-(2-fluoroethyl)benzoate

C17H17FO2S — CID 67868273

IUPACmethyl 2-benzylsulfanyl-3-(2-fluoroethyl)benzoate
SMILESCOC(=O)c1cccc(CCF)c1SCc1ccccc1
InChIInChI=1S/C17H17FO2S/c1-20-17(19)15-9-5-8-14(10-11-18)16(15)21-12-13-6-3-2-4-7-13/h2-9H,10-12H2,1H3
InChIKeyVDGPXBWZJYIDMD-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.28
Rot. Bonds6

About methyl 2-benzylsulfanyl-3-(2-fluoroethyl)benzoate

methyl 2-benzylsulfanyl-3-(2-fluoroethyl)benzoate (PubChem CID 67868273) has the molecular formula C17H17FO2S and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl 2-benzylsulfanyl-3-(2-fluoroethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-benzylsulfanyl-3-(2-fluoroethyl)benzoate
PubChem CID67868273
Molecular FormulaC17H17FO2S
Molecular Weight304.39 g/mol
Exact Mass304.09
IUPAC Namemethyl 2-benzylsulfanyl-3-(2-fluoroethyl)benzoate
SMILESCOC(=O)c1cccc(CCF)c1SCc1ccccc1
InChIInChI=1S/C17H17FO2S/c1-20-17(19)15-9-5-8-14(10-11-18)16(15)21-12-13-6-3-2-4-7-13/h2-9H,10-12H2,1H3
InChIKeyVDGPXBWZJYIDMD-UHFFFAOYSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzylsulfanyl-3-(2-fluoroethyl)benzoate?
The IUPAC name of methyl 2-benzylsulfanyl-3-(2-fluoroethyl)benzoate (CID 67868273) is methyl 2-benzylsulfanyl-3-(2-fluoroethyl)benzoate.
What is the SMILES notation for methyl 2-benzylsulfanyl-3-(2-fluoroethyl)benzoate?
The canonical SMILES for methyl 2-benzylsulfanyl-3-(2-fluoroethyl)benzoate is COC(=O)c1cccc(CCF)c1SCc1ccccc1.
What is the InChIKey of methyl 2-benzylsulfanyl-3-(2-fluoroethyl)benzoate?
The InChIKey is VDGPXBWZJYIDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO2S/c1-20-17(19)15-9-5-8-14(10-11-18)16(15)21-12-13-6-3-2-4-7-13/h2-9H,10-12H2,1H3.
What are the key properties of methyl 2-benzylsulfanyl-3-(2-fluoroethyl)benzoate?
methyl 2-benzylsulfanyl-3-(2-fluoroethyl)benzoate has a molecular weight of 304.39 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzylsulfanyl-3-(2-fluoroethyl)benzoate is sourced from PubChem (CID 67868273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).