3-[(3-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid

C12H12FNO3S — CID 107119222

IUPAC3-[(3-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid
SMILESCC(CC(=O)O)S(=O)Cc1cccc(C#N)c1F
InChIInChI=1S/C12H12FNO3S/c1-8(5-11(15)16)18(17)7-10-4-2-3-9(6-14)12(10)13/h2-4,8H,5,7H2,1H3,(H,15,16)
InChIKeyMXKXLMLMEOYXIN-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.81
Rot. Bonds5

About 3-[(3-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid

3-[(3-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid (PubChem CID 107119222) has the molecular formula C12H12FNO3S and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-[(3-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid.

Molecular Properties

Compound Name3-[(3-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid
PubChem CID107119222
Molecular FormulaC12H12FNO3S
Molecular Weight269.30 g/mol
Exact Mass269.05
IUPAC Name3-[(3-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid
SMILESCC(CC(=O)O)S(=O)Cc1cccc(C#N)c1F
InChIInChI=1S/C12H12FNO3S/c1-8(5-11(15)16)18(17)7-10-4-2-3-9(6-14)12(10)13/h2-4,8H,5,7H2,1H3,(H,15,16)
InChIKeyMXKXLMLMEOYXIN-UHFFFAOYSA-N
XLogP1.81
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid
CID 66116178
methyl 3-[(3-cyano-2-fluorophenyl)methylsulfinyl]-2-methylpropanoate
CID 107119223
3-[(2-methyl-3-nitrophenyl)methylsulfinyl]butanoic acid
CID 66116166
3-[(2-methoxyphenyl)methylsulfinyl]butanoic acid
CID 66114815
3-[(3-fluorophenyl)methylsulfinyl]butanoic acid
CID 66114827
3-[(3-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 107118782
2-[(3-cyano-2-fluorophenyl)methyl-methylamino]acetic acid
CID 107118765
1-phenylethyl 2-(3-cyano-2-fluorophenyl)acetate
CID 139788900
2-fluoro-3-[(3-fluorophenyl)sulfinylmethyl]benzonitrile
CID 107120079
2-fluoro-3-(3-methoxypropylsulfinylmethyl)benzonitrile
CID 107120039
4-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 107118788
ethyl 2-(3-cyano-2-fluorophenyl)acetate
CID 134652102

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid?
The IUPAC name of 3-[(3-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid (CID 107119222) is 3-[(3-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid.
What is the SMILES notation for 3-[(3-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid?
The canonical SMILES for 3-[(3-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid is CC(CC(=O)O)S(=O)Cc1cccc(C#N)c1F.
What is the InChIKey of 3-[(3-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid?
The InChIKey is MXKXLMLMEOYXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3S/c1-8(5-11(15)16)18(17)7-10-4-2-3-9(6-14)12(10)13/h2-4,8H,5,7H2,1H3,(H,15,16).
What are the key properties of 3-[(3-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid?
3-[(3-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid has a molecular weight of 269.30 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid is sourced from PubChem (CID 107119222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).