methyl 2-fluoro-3-methoxy-3-phenylsulfanylpropanoate

C11H13FO3S — CID 84820303

IUPACmethyl 2-fluoro-3-methoxy-3-phenylsulfanylpropanoate
SMILESCOC(=O)C(F)C(OC)Sc1ccccc1
InChIInChI=1S/C11H13FO3S/c1-14-10(13)9(12)11(15-2)16-8-6-4-3-5-7-8/h3-7,9,11H,1-2H3
InChIKeyMZZNVNOLHYGOBL-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.26
Rot. Bonds5

About methyl 2-fluoro-3-methoxy-3-phenylsulfanylpropanoate

methyl 2-fluoro-3-methoxy-3-phenylsulfanylpropanoate (PubChem CID 84820303) has the molecular formula C11H13FO3S and a molecular weight of 244.29 g/mol. Its IUPAC name is methyl 2-fluoro-3-methoxy-3-phenylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-fluoro-3-methoxy-3-phenylsulfanylpropanoate
PubChem CID84820303
Molecular FormulaC11H13FO3S
Molecular Weight244.29 g/mol
Exact Mass244.06
IUPAC Namemethyl 2-fluoro-3-methoxy-3-phenylsulfanylpropanoate
SMILESCOC(=O)C(F)C(OC)Sc1ccccc1
InChIInChI=1S/C11H13FO3S/c1-14-10(13)9(12)11(15-2)16-8-6-4-3-5-7-8/h3-7,9,11H,1-2H3
InChIKeyMZZNVNOLHYGOBL-UHFFFAOYSA-N
XLogP2.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3S)-2-methyl-3-phenylsulfanylbutanoate
CID 10353592
methyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylsulfanylpropanoate
CID 10108177
1-methoxy-1-phenylsulfanylpropan-2-one
CID 12617819
ethyl 2-methoxy-2-phenylsulfanylacetate
CID 15710955
methyl 2-phenylsulfanylhexanoate
CID 12957041
methyl (2S,3S)-2-[hydroxy(phenyl)methyl]-3-phenyl-3-phenylsulfanylpropanoate
CID 100933049
phenyl 2-fluoro-2-phenylsulfanylacetate
CID 15882411
methyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate
CID 13347330
methyl (2R)-3-hydroxy-4,4-dimethyl-2-[(1S)-1-phenylsulfanylethyl]pentanoate
CID 100933052
2-phenylsulfanylpropyl acetate
CID 15563434
methyl 3-phenylsulfanylbutanoate
CID 10750953
dimethoxymethylsulfanylbenzene;ethane
CID 90710685

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-3-methoxy-3-phenylsulfanylpropanoate?
The IUPAC name of methyl 2-fluoro-3-methoxy-3-phenylsulfanylpropanoate (CID 84820303) is methyl 2-fluoro-3-methoxy-3-phenylsulfanylpropanoate.
What is the SMILES notation for methyl 2-fluoro-3-methoxy-3-phenylsulfanylpropanoate?
The canonical SMILES for methyl 2-fluoro-3-methoxy-3-phenylsulfanylpropanoate is COC(=O)C(F)C(OC)Sc1ccccc1.
What is the InChIKey of methyl 2-fluoro-3-methoxy-3-phenylsulfanylpropanoate?
The InChIKey is MZZNVNOLHYGOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO3S/c1-14-10(13)9(12)11(15-2)16-8-6-4-3-5-7-8/h3-7,9,11H,1-2H3.
What are the key properties of methyl 2-fluoro-3-methoxy-3-phenylsulfanylpropanoate?
methyl 2-fluoro-3-methoxy-3-phenylsulfanylpropanoate has a molecular weight of 244.29 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-3-methoxy-3-phenylsulfanylpropanoate is sourced from PubChem (CID 84820303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).