methyl 2-[2-(2-fluorophenyl)sulfanylacetyl]oxy-4-methylpentanoate

C15H19FO4S — CID 86974903

IUPACmethyl 2-[2-(2-fluorophenyl)sulfanylacetyl]oxy-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)OC(=O)CSc1ccccc1F
InChIInChI=1S/C15H19FO4S/c1-10(2)8-12(15(18)19-3)20-14(17)9-21-13-7-5-4-6-11(13)16/h4-7,10,12H,8-9H2,1-3H3
InChIKeyQJINECDGZXMDGR-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.05
Rot. Bonds7

About methyl 2-[2-(2-fluorophenyl)sulfanylacetyl]oxy-4-methylpentanoate

methyl 2-[2-(2-fluorophenyl)sulfanylacetyl]oxy-4-methylpentanoate (PubChem CID 86974903) has the molecular formula C15H19FO4S and a molecular weight of 314.38 g/mol. Its IUPAC name is methyl 2-[2-(2-fluorophenyl)sulfanylacetyl]oxy-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[2-(2-fluorophenyl)sulfanylacetyl]oxy-4-methylpentanoate
PubChem CID86974903
Molecular FormulaC15H19FO4S
Molecular Weight314.38 g/mol
Exact Mass314.10
IUPAC Namemethyl 2-[2-(2-fluorophenyl)sulfanylacetyl]oxy-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)OC(=O)CSc1ccccc1F
InChIInChI=1S/C15H19FO4S/c1-10(2)8-12(15(18)19-3)20-14(17)9-21-13-7-5-4-6-11(13)16/h4-7,10,12H,8-9H2,1-3H3
InChIKeyQJINECDGZXMDGR-UHFFFAOYSA-N
XLogP3.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S)-4-phenylsulfanyl-2-(trifluoromethyl)oxetane-2-carboxylate
CID 135040659
1-Phenylthio-1-acetoxy-3-tert-butyl-propan-2-one
CID 537354
Ethyl (3-cyclohexen-1-ylmethoxy)(phenylthio)acetate
CID 374573
Methyl 5-(4-fluorophenyl)sulfanyl-3-methylpentanoate
CID 57673243
Ethyl 3-[(4-fluorophenyl)sulfanyl]-2,4-dioxopentanoate
CID 60012172
3-(4-Fluorophenyl)sulfanyl-2-methyl-2-pentoxypropanoic acid
CID 68803379
Ethyl 5-(4-fluorophenyl)sulfanylpentanoate
CID 69273806
Methyl(1r/s,6r/s)-6-{[(4-fluorophenyl)sulfanyl]methyl}cyclohex-3-ene-1-carboxylate
CID 90970530
Tert-butyl 2-[3-(4-fluorophenyl)sulfanyl-4-oxobutoxy]acetate
CID 141351717
Tert-butyl 2-[3-(2-fluorophenyl)sulfanyl-4-oxobutoxy]acetate
CID 141351718
ethyl (4R,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolane-4-carboxylate
CID 11013190
tert-butyl (2R,3R)-3-(phenylsulfanylmethyl)oxolane-2-carboxylate
CID 11044618

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-fluorophenyl)sulfanylacetyl]oxy-4-methylpentanoate?
The IUPAC name of methyl 2-[2-(2-fluorophenyl)sulfanylacetyl]oxy-4-methylpentanoate (CID 86974903) is methyl 2-[2-(2-fluorophenyl)sulfanylacetyl]oxy-4-methylpentanoate.
What is the SMILES notation for methyl 2-[2-(2-fluorophenyl)sulfanylacetyl]oxy-4-methylpentanoate?
The canonical SMILES for methyl 2-[2-(2-fluorophenyl)sulfanylacetyl]oxy-4-methylpentanoate is COC(=O)C(CC(C)C)OC(=O)CSc1ccccc1F.
What is the InChIKey of methyl 2-[2-(2-fluorophenyl)sulfanylacetyl]oxy-4-methylpentanoate?
The InChIKey is QJINECDGZXMDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO4S/c1-10(2)8-12(15(18)19-3)20-14(17)9-21-13-7-5-4-6-11(13)16/h4-7,10,12H,8-9H2,1-3H3.
What are the key properties of methyl 2-[2-(2-fluorophenyl)sulfanylacetyl]oxy-4-methylpentanoate?
methyl 2-[2-(2-fluorophenyl)sulfanylacetyl]oxy-4-methylpentanoate has a molecular weight of 314.38 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-fluorophenyl)sulfanylacetyl]oxy-4-methylpentanoate is sourced from PubChem (CID 86974903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).