methyl 3-[(3-cyano-2-fluorophenyl)methylsulfinyl]-2-methylpropanoate

C13H14FNO3S — CID 107119223

IUPACmethyl 3-[(3-cyano-2-fluorophenyl)methylsulfinyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)Cc1cccc(C#N)c1F
InChIInChI=1S/C13H14FNO3S/c1-9(13(16)18-2)7-19(17)8-11-5-3-4-10(6-15)12(11)14/h3-5,9H,7-8H2,1-2H3
InChIKeyWYJADADLHKUCEX-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.76
Rot. Bonds5

About methyl 3-[(3-cyano-2-fluorophenyl)methylsulfinyl]-2-methylpropanoate

methyl 3-[(3-cyano-2-fluorophenyl)methylsulfinyl]-2-methylpropanoate (PubChem CID 107119223) has the molecular formula C13H14FNO3S and a molecular weight of 283.32 g/mol. Its IUPAC name is methyl 3-[(3-cyano-2-fluorophenyl)methylsulfinyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(3-cyano-2-fluorophenyl)methylsulfinyl]-2-methylpropanoate
PubChem CID107119223
Molecular FormulaC13H14FNO3S
Molecular Weight283.32 g/mol
Exact Mass283.07
IUPAC Namemethyl 3-[(3-cyano-2-fluorophenyl)methylsulfinyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)Cc1cccc(C#N)c1F
InChIInChI=1S/C13H14FNO3S/c1-9(13(16)18-2)7-19(17)8-11-5-3-4-10(6-15)12(11)14/h3-5,9H,7-8H2,1-2H3
InChIKeyWYJADADLHKUCEX-UHFFFAOYSA-N
XLogP1.76
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3-cyano-2-fluorophenyl)methylamino]-4-methylpentanoate
CID 107114513
2-fluoro-3-(3-methoxypropylsulfinylmethyl)benzonitrile
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3-[(3-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid
CID 107119222
2-(2-methylpropylsulfinylmethyl)benzonitrile
CID 64689695
ethyl 2-(3-cyano-2-fluorophenyl)acetate
CID 134652102
2-[(3-amino-2-methylpropyl)sulfinylmethyl]benzonitrile
CID 81202370
methyl 3-cyano-2-fluorobenzoate
CID 91882344
methyl 2-[(3-cyano-2-fluorophenyl)methylsulfonyl]acetate
CID 107120019
1-phenylethyl 2-(3-cyano-2-fluorophenyl)acetate
CID 139788900
methyl 3-(4-cyano-2,3-difluoro-N-methylanilino)-2-methylpropanoate
CID 107933615
2-(2-aminobutylsulfinylmethyl)benzonitrile
CID 81189156
2-fluoro-3-[(2-methylpropoxyamino)methyl]benzonitrile
CID 107114750

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-cyano-2-fluorophenyl)methylsulfinyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[(3-cyano-2-fluorophenyl)methylsulfinyl]-2-methylpropanoate (CID 107119223) is methyl 3-[(3-cyano-2-fluorophenyl)methylsulfinyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(3-cyano-2-fluorophenyl)methylsulfinyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(3-cyano-2-fluorophenyl)methylsulfinyl]-2-methylpropanoate is COC(=O)C(C)CS(=O)Cc1cccc(C#N)c1F.
What is the InChIKey of methyl 3-[(3-cyano-2-fluorophenyl)methylsulfinyl]-2-methylpropanoate?
The InChIKey is WYJADADLHKUCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3S/c1-9(13(16)18-2)7-19(17)8-11-5-3-4-10(6-15)12(11)14/h3-5,9H,7-8H2,1-2H3.
What are the key properties of methyl 3-[(3-cyano-2-fluorophenyl)methylsulfinyl]-2-methylpropanoate?
methyl 3-[(3-cyano-2-fluorophenyl)methylsulfinyl]-2-methylpropanoate has a molecular weight of 283.32 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-cyano-2-fluorophenyl)methylsulfinyl]-2-methylpropanoate is sourced from PubChem (CID 107119223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).