methyl 3-(4-fluoro-3-methylphenyl)sulfanylpropanoate

C11H13FO2S — CID 117034036

IUPACmethyl 3-(4-fluoro-3-methylphenyl)sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc(F)c(C)c1
InChIInChI=1S/C11H13FO2S/c1-8-7-9(3-4-10(8)12)15-6-5-11(13)14-2/h3-4,7H,5-6H2,1-2H3
InChIKeyCGNWTEVAVJCNNK-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.79
Rot. Bonds4

About methyl 3-(4-fluoro-3-methylphenyl)sulfanylpropanoate

methyl 3-(4-fluoro-3-methylphenyl)sulfanylpropanoate (PubChem CID 117034036) has the molecular formula C11H13FO2S and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl 3-(4-fluoro-3-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-fluoro-3-methylphenyl)sulfanylpropanoate
PubChem CID117034036
Molecular FormulaC11H13FO2S
Molecular Weight228.29 g/mol
Exact Mass228.06
IUPAC Namemethyl 3-(4-fluoro-3-methylphenyl)sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc(F)c(C)c1
InChIInChI=1S/C11H13FO2S/c1-8-7-9(3-4-10(8)12)15-6-5-11(13)14-2/h3-4,7H,5-6H2,1-2H3
InChIKeyCGNWTEVAVJCNNK-UHFFFAOYSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(4-amino-3-fluorophenyl)sulfanylpropanoate
CID 79141965
methyl 4-(4-fluoro-3-methylphenyl)-4-hydroxybutanoate
CID 62121072
hydrazinyl 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 66337335
methyl 3-(4-aminophenyl)sulfanylpropanoate
CID 14790237
1-(4-fluoro-3-methylphenyl)sulfanylpropan-2-one
CID 117034104
methyl 3-(4-acetylphenyl)sulfanylpropanoate
CID 43408294
2-[2-(4-fluoro-3-methylphenyl)sulfanylethoxy]ethanamine
CID 94685068
methyl 7-(4-chlorophenyl)sulfanylheptanoate
CID 10334222
methyl 3-(3-amino-5-fluorophenyl)sulfanylpropanoate
CID 60877672
methyl 3-[3-(hydroxymethyl)phenyl]sulfanylpropanoate
CID 66347189
methyl 3-(5-chloro-2-methoxyphenyl)sulfanylpropanoate
CID 117034051
methyl 3-[4-[(1R)-1-aminoethyl]phenyl]sulfanylpropanoate
CID 63370198

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluoro-3-methylphenyl)sulfanylpropanoate?
The IUPAC name of methyl 3-(4-fluoro-3-methylphenyl)sulfanylpropanoate (CID 117034036) is methyl 3-(4-fluoro-3-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(4-fluoro-3-methylphenyl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(4-fluoro-3-methylphenyl)sulfanylpropanoate is COC(=O)CCSc1ccc(F)c(C)c1.
What is the InChIKey of methyl 3-(4-fluoro-3-methylphenyl)sulfanylpropanoate?
The InChIKey is CGNWTEVAVJCNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2S/c1-8-7-9(3-4-10(8)12)15-6-5-11(13)14-2/h3-4,7H,5-6H2,1-2H3.
What are the key properties of methyl 3-(4-fluoro-3-methylphenyl)sulfanylpropanoate?
methyl 3-(4-fluoro-3-methylphenyl)sulfanylpropanoate has a molecular weight of 228.29 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluoro-3-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 117034036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).