3-[(5-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid

C12H12FNO3S — CID 66116178

IUPAC3-[(5-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid
SMILESCC(CC(=O)O)S(=O)Cc1cc(C#N)ccc1F
InChIInChI=1S/C12H12FNO3S/c1-8(4-12(15)16)18(17)7-10-5-9(6-14)2-3-11(10)13/h2-3,5,8H,4,7H2,1H3,(H,15,16)
InChIKeyGXOWBUJUEOEJFQ-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.81
Rot. Bonds5

About 3-[(5-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid

3-[(5-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid (PubChem CID 66116178) has the molecular formula C12H12FNO3S and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-[(5-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid.

Molecular Properties

Compound Name3-[(5-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid
PubChem CID66116178
Molecular FormulaC12H12FNO3S
Molecular Weight269.30 g/mol
Exact Mass269.05
IUPAC Name3-[(5-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid
SMILESCC(CC(=O)O)S(=O)Cc1cc(C#N)ccc1F
InChIInChI=1S/C12H12FNO3S/c1-8(4-12(15)16)18(17)7-10-5-9(6-14)2-3-11(10)13/h2-3,5,8H,4,7H2,1H3,(H,15,16)
InChIKeyGXOWBUJUEOEJFQ-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

methyl 3-[(4-cyano-2-fluorophenyl)methylsulfinyl]butanoate
CID 66115542
3-[(3-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid
CID 107119222
2-[(5-cyano-2-fluorophenyl)methyl-methylamino]acetic acid
CID 43442256
3-[(5-cyano-2-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 64914501
2-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 105354001
3-(benzylsulfinylmethyl)-4-fluorobenzonitrile
CID 64690053
3-[(3-fluorophenyl)methylsulfinyl]butanoic acid
CID 66114827
ethyl 2-(5-cyano-2-fluorophenyl)acetate
CID 134652042
3-[(5-cyano-2-fluorophenyl)methyl-methylsulfamoyl]propanoic acid
CID 60951292
2-[(5-cyano-2-fluorophenyl)methylamino]-N-ethylpropanamide
CID 54953624
3-[(2-methoxyphenyl)methylsulfinyl]butanoic acid
CID 66114815
5-cyano-2-fluoro-N-propan-2-ylbenzamide
CID 83405153

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid?
The IUPAC name of 3-[(5-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid (CID 66116178) is 3-[(5-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid.
What is the SMILES notation for 3-[(5-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid?
The canonical SMILES for 3-[(5-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid is CC(CC(=O)O)S(=O)Cc1cc(C#N)ccc1F.
What is the InChIKey of 3-[(5-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid?
The InChIKey is GXOWBUJUEOEJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3S/c1-8(4-12(15)16)18(17)7-10-5-9(6-14)2-3-11(10)13/h2-3,5,8H,4,7H2,1H3,(H,15,16).
What are the key properties of 3-[(5-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid?
3-[(5-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-[(5-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid is sourced from PubChem (CID 66116178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).