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

C13H14FNO2S — CID 105354001

IUPAC2-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
SMILESCC(C)C(SCc1cc(C#N)ccc1F)C(=O)O
InChIInChI=1S/C13H14FNO2S/c1-8(2)12(13(16)17)18-7-10-5-9(6-15)3-4-11(10)14/h3-5,8,12H,7H2,1-2H3,(H,16,17)
InChIKeySTZAKQACTDRFTE-UHFFFAOYSA-N
MW267.32 g/mol
LogP3.04
Rot. Bonds5

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

2-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid (PubChem CID 105354001) has the molecular formula C13H14FNO2S and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
PubChem CID105354001
Molecular FormulaC13H14FNO2S
Molecular Weight267.32 g/mol
Exact Mass267.07
IUPAC Name2-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
SMILESCC(C)C(SCc1cc(C#N)ccc1F)C(=O)O
InChIInChI=1S/C13H14FNO2S/c1-8(2)12(13(16)17)18-7-10-5-9(6-15)3-4-11(10)14/h3-5,8,12H,7H2,1-2H3,(H,16,17)
InChIKeySTZAKQACTDRFTE-UHFFFAOYSA-N
XLogP3.04
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-cyano-2-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 64914501
3-(butan-2-ylsulfanylmethyl)-4-fluorobenzonitrile
CID 43176913
3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzonitrile
CID 66229073
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 105354066
4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzonitrile
CID 66103327
3-[(5-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid
CID 66116178
3-fluoro-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzonitrile
CID 103705904
2-[(5-cyano-2-fluorophenyl)methyl-methylamino]acetic acid
CID 43442256
methyl (3S)-3-[(4-cyano-2-fluorophenyl)methylsulfanyl]butanoate
CID 96503504
ethyl 2-(5-cyano-2-fluorophenyl)acetate
CID 134652042
3-(2-aminobutylsulfanylmethyl)-4-fluorobenzonitrile
CID 66228466
2-[(5-cyano-2-fluorophenyl)methylamino]-N-ethylpropanamide
CID 54953624

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid (CID 105354001) is 2-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid is CC(C)C(SCc1cc(C#N)ccc1F)C(=O)O.
What is the InChIKey of 2-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid?
The InChIKey is STZAKQACTDRFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2S/c1-8(2)12(13(16)17)18-7-10-5-9(6-15)3-4-11(10)14/h3-5,8,12H,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid?
2-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid has a molecular weight of 267.32 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 105354001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).