methyl 2-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzoate

C16H15FO2S — CID 103749686

IUPACmethyl 2-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2cccc(C)c2)cc1F
InChIInChI=1S/C16H15FO2S/c1-11-4-3-5-13(8-11)20-10-12-6-7-14(15(17)9-12)16(18)19-2/h3-9H,10H2,1-2H3
InChIKeyODSDGIOXZCKEGU-UHFFFAOYSA-N
MW290.36 g/mol
LogP4.21
Rot. Bonds4

About methyl 2-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzoate

methyl 2-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzoate (PubChem CID 103749686) has the molecular formula C16H15FO2S and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 2-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzoate
PubChem CID103749686
Molecular FormulaC16H15FO2S
Molecular Weight290.36 g/mol
Exact Mass290.08
IUPAC Namemethyl 2-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2cccc(C)c2)cc1F
InChIInChI=1S/C16H15FO2S/c1-11-4-3-5-13(8-11)20-10-12-6-7-14(15(17)9-12)16(18)19-2/h3-9H,10H2,1-2H3
InChIKeyODSDGIOXZCKEGU-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

Analyze methyl 2-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-fluoro-4-[(3-fluorophenyl)sulfanylmethyl]benzoate
CID 103749703
methyl 4-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698550
methyl 4-[(3,4-dichlorophenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698679
2-fluoro-5-[(3-methylphenyl)sulfanylmethyl]benzoic acid
CID 114012294
methyl 4-[(2-amino-3-methylphenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698716
methyl 2-fluoro-4-[(3-methylanilino)methyl]benzoate
CID 106699466
methyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698636
methyl 2-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
CID 103749395
methyl 2-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 113254544
methyl 2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoate
CID 103520248
methyl 4-(2-aminoethylsulfanylmethyl)-2-fluorobenzoate
CID 106698616
methyl 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-fluorobenzoate
CID 106698746

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzoate (CID 103749686) is methyl 2-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2cccc(C)c2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzoate?
The InChIKey is ODSDGIOXZCKEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO2S/c1-11-4-3-5-13(8-11)20-10-12-6-7-14(15(17)9-12)16(18)19-2/h3-9H,10H2,1-2H3.
What are the key properties of methyl 2-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzoate?
methyl 2-fluoro-4-[(3-methylphenyl)sulfanylmethyl]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 2-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 103749686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).