3-[(5-cyano-2-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid

C12H12FNO2S — CID 64914501

IUPAC3-[(5-cyano-2-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
SMILESCC(CSCc1cc(C#N)ccc1F)C(=O)O
InChIInChI=1S/C12H12FNO2S/c1-8(12(15)16)6-17-7-10-4-9(5-14)2-3-11(10)13/h2-4,8H,6-7H2,1H3,(H,15,16)
InChIKeyHUDAQGLLHRGSNY-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.65
Rot. Bonds5

About 3-[(5-cyano-2-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid

3-[(5-cyano-2-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid (PubChem CID 64914501) has the molecular formula C12H12FNO2S and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[(5-cyano-2-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-cyano-2-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
PubChem CID64914501
Molecular FormulaC12H12FNO2S
Molecular Weight253.30 g/mol
Exact Mass253.06
IUPAC Name3-[(5-cyano-2-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
SMILESCC(CSCc1cc(C#N)ccc1F)C(=O)O
InChIInChI=1S/C12H12FNO2S/c1-8(12(15)16)6-17-7-10-4-9(5-14)2-3-11(10)13/h2-4,8H,6-7H2,1H3,(H,15,16)
InChIKeyHUDAQGLLHRGSNY-UHFFFAOYSA-N
XLogP2.65
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzonitrile
CID 66103327
2-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 105354001
3-(2-aminobutylsulfanylmethyl)-4-fluorobenzonitrile
CID 66228466
3-(butan-2-ylsulfanylmethyl)-4-fluorobenzonitrile
CID 43176913
4-fluoro-3-[(2-methylphenyl)methylsulfanylmethyl]benzonitrile
CID 60705862
3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 102615124
3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzonitrile
CID 66229073
3-[(5-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid
CID 66116178
2-[(5-cyano-2-fluorophenyl)methyl-methylamino]acetic acid
CID 43442256
4-[(5-cyano-2-fluorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302758
tert-butyl (2S)-3-(5-cyano-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 151445249
ethyl 2-(5-cyano-2-fluorophenyl)acetate
CID 134652042

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-2-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid?
The IUPAC name of 3-[(5-cyano-2-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid (CID 64914501) is 3-[(5-cyano-2-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-cyano-2-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-cyano-2-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid is CC(CSCc1cc(C#N)ccc1F)C(=O)O.
What is the InChIKey of 3-[(5-cyano-2-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid?
The InChIKey is HUDAQGLLHRGSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2S/c1-8(12(15)16)6-17-7-10-4-9(5-14)2-3-11(10)13/h2-4,8H,6-7H2,1H3,(H,15,16).
What are the key properties of 3-[(5-cyano-2-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid?
3-[(5-cyano-2-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid has a molecular weight of 253.30 g/mol, XLogP of 2.65, 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)methylsulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 64914501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).