methyl 2-(3-fluorophenyl)-2-(3-hydroxybutylsulfanyl)acetate

C13H17FO3S — CID 143856674

IUPACmethyl 2-(3-fluorophenyl)-2-(3-hydroxybutylsulfanyl)acetate
SMILESCOC(=O)C(SCCC(C)O)c1cccc(F)c1
InChIInChI=1S/C13H17FO3S/c1-9(15)6-7-18-12(13(16)17-2)10-4-3-5-11(14)8-10/h3-5,8-9,12,15H,6-7H2,1-2H3
InChIKeyJJWQOBUWOPBIPD-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.54
Rot. Bonds6

About methyl 2-(3-fluorophenyl)-2-(3-hydroxybutylsulfanyl)acetate

methyl 2-(3-fluorophenyl)-2-(3-hydroxybutylsulfanyl)acetate (PubChem CID 143856674) has the molecular formula C13H17FO3S and a molecular weight of 272.34 g/mol. Its IUPAC name is methyl 2-(3-fluorophenyl)-2-(3-hydroxybutylsulfanyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-fluorophenyl)-2-(3-hydroxybutylsulfanyl)acetate
PubChem CID143856674
Molecular FormulaC13H17FO3S
Molecular Weight272.34 g/mol
Exact Mass272.09
IUPAC Namemethyl 2-(3-fluorophenyl)-2-(3-hydroxybutylsulfanyl)acetate
SMILESCOC(=O)C(SCCC(C)O)c1cccc(F)c1
InChIInChI=1S/C13H17FO3S/c1-9(15)6-7-18-12(13(16)17-2)10-4-3-5-11(14)8-10/h3-5,8-9,12,15H,6-7H2,1-2H3
InChIKeyJJWQOBUWOPBIPD-UHFFFAOYSA-N
XLogP2.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Fluorophenyl)-2-sulfanylacetic acid
CID 14849575
(S)-2-acetylthio-3-phenylpropanoic acid
CID 10176891
(R)-2-Acetylthio-3-phenylpropionic Acid
CID 9813292
2-[2-fluoro-4-((1S,2S)-2-hydroxycyclo-pentylthio)phenyl]propionic acid
CID 60155355
2-Ethylthio-2,2-diphenylacetic acid
CID 736040
2-[(4-Fluorophenyl)sulfanyl]-2-phenylacetic acid
CID 18072838
Methyl 2-(2-hydroxy-2-phenylacetyl)sulfanylacetate
CID 312236
Butyl 2-(2-hydroxy-2-phenylacetyl)sulfanylacetate
CID 315100
Methyl 3-(2-hydroxy-2-phenylacetyl)sulfanylpropanoate
CID 315101
S-butyl 2-hydroxy-2-phenylethanethioate
CID 315102
(4-acetyl-3-hydroxy-5-oxo-2H-thiophen-2-yl)methyl 2-phenylacetate
CID 136209385
2-Acetylthio-3-phenylpropanoic acid
CID 10751616

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-fluorophenyl)-2-(3-hydroxybutylsulfanyl)acetate?
The IUPAC name of methyl 2-(3-fluorophenyl)-2-(3-hydroxybutylsulfanyl)acetate (CID 143856674) is methyl 2-(3-fluorophenyl)-2-(3-hydroxybutylsulfanyl)acetate.
What is the SMILES notation for methyl 2-(3-fluorophenyl)-2-(3-hydroxybutylsulfanyl)acetate?
The canonical SMILES for methyl 2-(3-fluorophenyl)-2-(3-hydroxybutylsulfanyl)acetate is COC(=O)C(SCCC(C)O)c1cccc(F)c1.
What is the InChIKey of methyl 2-(3-fluorophenyl)-2-(3-hydroxybutylsulfanyl)acetate?
The InChIKey is JJWQOBUWOPBIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3S/c1-9(15)6-7-18-12(13(16)17-2)10-4-3-5-11(14)8-10/h3-5,8-9,12,15H,6-7H2,1-2H3.
What are the key properties of methyl 2-(3-fluorophenyl)-2-(3-hydroxybutylsulfanyl)acetate?
methyl 2-(3-fluorophenyl)-2-(3-hydroxybutylsulfanyl)acetate has a molecular weight of 272.34 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-fluorophenyl)-2-(3-hydroxybutylsulfanyl)acetate is sourced from PubChem (CID 143856674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).