methyl 4-[[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]methylsulfanyl]-3-hydroxybutanoate

C21H25FO3S — CID 70519931

IUPACmethyl 4-[[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]methylsulfanyl]-3-hydroxybutanoate
SMILESCOC(=O)CC(O)CSCc1c(C)cc(C)cc1-c1ccc(F)c(C)c1
InChIInChI=1S/C21H25FO3S/c1-13-7-14(2)19(12-26-11-17(23)10-21(24)25-4)18(8-13)16-5-6-20(22)15(3)9-16/h5-9,17,23H,10-12H2,1-4H3
InChIKeyJTXFKEPPXVNAGD-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.58
Rot. Bonds7

About methyl 4-[[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]methylsulfanyl]-3-hydroxybutanoate

methyl 4-[[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]methylsulfanyl]-3-hydroxybutanoate (PubChem CID 70519931) has the molecular formula C21H25FO3S and a molecular weight of 376.49 g/mol. Its IUPAC name is methyl 4-[[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]methylsulfanyl]-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]methylsulfanyl]-3-hydroxybutanoate
PubChem CID70519931
Molecular FormulaC21H25FO3S
Molecular Weight376.49 g/mol
Exact Mass376.15
IUPAC Namemethyl 4-[[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]methylsulfanyl]-3-hydroxybutanoate
SMILESCOC(=O)CC(O)CSCc1c(C)cc(C)cc1-c1ccc(F)c(C)c1
InChIInChI=1S/C21H25FO3S/c1-13-7-14(2)19(12-26-11-17(23)10-21(24)25-4)18(8-13)16-5-6-20(22)15(3)9-16/h5-9,17,23H,10-12H2,1-4H3
InChIKeyJTXFKEPPXVNAGD-UHFFFAOYSA-N
XLogP4.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]methylsulfanyl]-3-hydroxybutanoate?
The IUPAC name of methyl 4-[[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]methylsulfanyl]-3-hydroxybutanoate (CID 70519931) is methyl 4-[[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]methylsulfanyl]-3-hydroxybutanoate.
What is the SMILES notation for methyl 4-[[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]methylsulfanyl]-3-hydroxybutanoate?
The canonical SMILES for methyl 4-[[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]methylsulfanyl]-3-hydroxybutanoate is COC(=O)CC(O)CSCc1c(C)cc(C)cc1-c1ccc(F)c(C)c1.
What is the InChIKey of methyl 4-[[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]methylsulfanyl]-3-hydroxybutanoate?
The InChIKey is JTXFKEPPXVNAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FO3S/c1-13-7-14(2)19(12-26-11-17(23)10-21(24)25-4)18(8-13)16-5-6-20(22)15(3)9-16/h5-9,17,23H,10-12H2,1-4H3.
What are the key properties of methyl 4-[[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]methylsulfanyl]-3-hydroxybutanoate?
methyl 4-[[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]methylsulfanyl]-3-hydroxybutanoate has a molecular weight of 376.49 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]methylsulfanyl]-3-hydroxybutanoate is sourced from PubChem (CID 70519931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).