methyl 3-(4-fluorophenyl)sulfanylpropanoate

C10H11FO2S — CID 28825381

IUPACmethyl 3-(4-fluorophenyl)sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C10H11FO2S/c1-13-10(12)6-7-14-9-4-2-8(11)3-5-9/h2-5H,6-7H2,1H3
InChIKeyZHIWNOZHKREDDP-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.48
Rot. Bonds4

About methyl 3-(4-fluorophenyl)sulfanylpropanoate

methyl 3-(4-fluorophenyl)sulfanylpropanoate (PubChem CID 28825381) has the molecular formula C10H11FO2S and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)sulfanylpropanoate
PubChem CID28825381
Molecular FormulaC10H11FO2S
Molecular Weight214.26 g/mol
Exact Mass214.05
IUPAC Namemethyl 3-(4-fluorophenyl)sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C10H11FO2S/c1-13-10(12)6-7-14-9-4-2-8(11)3-5-9/h2-5H,6-7H2,1H3
InChIKeyZHIWNOZHKREDDP-UHFFFAOYSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of methyl 3-(4-fluorophenyl)sulfanylpropanoate (CID 28825381) is methyl 3-(4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(4-fluorophenyl)sulfanylpropanoate is COC(=O)CCSc1ccc(F)cc1.
What is the InChIKey of methyl 3-(4-fluorophenyl)sulfanylpropanoate?
The InChIKey is ZHIWNOZHKREDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO2S/c1-13-10(12)6-7-14-9-4-2-8(11)3-5-9/h2-5H,6-7H2,1H3.
What are the key properties of methyl 3-(4-fluorophenyl)sulfanylpropanoate?
methyl 3-(4-fluorophenyl)sulfanylpropanoate has a molecular weight of 214.26 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 28825381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).