methyl 2-benzylsulfanyl-3-(1-fluoroethyl)benzoate

C17H17FO2S — CID 54360757

IUPACmethyl 2-benzylsulfanyl-3-(1-fluoroethyl)benzoate
SMILESCOC(=O)c1cccc(C(C)F)c1SCc1ccccc1
InChIInChI=1S/C17H17FO2S/c1-12(18)14-9-6-10-15(17(19)20-2)16(14)21-11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3
InChIKeyUMHZFDXEWSVMQD-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.80
Rot. Bonds5

About methyl 2-benzylsulfanyl-3-(1-fluoroethyl)benzoate

methyl 2-benzylsulfanyl-3-(1-fluoroethyl)benzoate (PubChem CID 54360757) has the molecular formula C17H17FO2S and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl 2-benzylsulfanyl-3-(1-fluoroethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-benzylsulfanyl-3-(1-fluoroethyl)benzoate
PubChem CID54360757
Molecular FormulaC17H17FO2S
Molecular Weight304.39 g/mol
Exact Mass304.09
IUPAC Namemethyl 2-benzylsulfanyl-3-(1-fluoroethyl)benzoate
SMILESCOC(=O)c1cccc(C(C)F)c1SCc1ccccc1
InChIInChI=1S/C17H17FO2S/c1-12(18)14-9-6-10-15(17(19)20-2)16(14)21-11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3
InChIKeyUMHZFDXEWSVMQD-UHFFFAOYSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-benzylsulfanyl-3-(1-fluoroethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzylsulfanyl-3-(1-fluoroethyl)benzoate?
The IUPAC name of methyl 2-benzylsulfanyl-3-(1-fluoroethyl)benzoate (CID 54360757) is methyl 2-benzylsulfanyl-3-(1-fluoroethyl)benzoate.
What is the SMILES notation for methyl 2-benzylsulfanyl-3-(1-fluoroethyl)benzoate?
The canonical SMILES for methyl 2-benzylsulfanyl-3-(1-fluoroethyl)benzoate is COC(=O)c1cccc(C(C)F)c1SCc1ccccc1.
What is the InChIKey of methyl 2-benzylsulfanyl-3-(1-fluoroethyl)benzoate?
The InChIKey is UMHZFDXEWSVMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO2S/c1-12(18)14-9-6-10-15(17(19)20-2)16(14)21-11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3.
What are the key properties of methyl 2-benzylsulfanyl-3-(1-fluoroethyl)benzoate?
methyl 2-benzylsulfanyl-3-(1-fluoroethyl)benzoate has a molecular weight of 304.39 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzylsulfanyl-3-(1-fluoroethyl)benzoate is sourced from PubChem (CID 54360757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).