3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzonitrile

C12H15FN2S — CID 66229073

IUPAC3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzonitrile
SMILESCC(CCN)SCc1cc(C#N)ccc1F
InChIInChI=1S/C12H15FN2S/c1-9(4-5-14)16-8-11-6-10(7-15)2-3-12(11)13/h2-3,6,9H,4-5,8,14H2,1H3
InChIKeyUAZBKXYKPYEZKN-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.67
Rot. Bonds5

About 3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzonitrile

3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzonitrile (PubChem CID 66229073) has the molecular formula C12H15FN2S and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzonitrile
PubChem CID66229073
Molecular FormulaC12H15FN2S
Molecular Weight238.33 g/mol
Exact Mass238.09
IUPAC Name3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzonitrile
SMILESCC(CCN)SCc1cc(C#N)ccc1F
InChIInChI=1S/C12H15FN2S/c1-9(4-5-14)16-8-11-6-10(7-15)2-3-12(11)13/h2-3,6,9H,4-5,8,14H2,1H3
InChIKeyUAZBKXYKPYEZKN-UHFFFAOYSA-N
XLogP2.67
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(butan-2-ylsulfanylmethyl)-4-fluorobenzonitrile
CID 43176913
5-(4-aminobutan-2-ylsulfanylmethyl)-2-fluorobenzonitrile
CID 107881819
2-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 105354001
3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzamide
CID 66230954
4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzonitrile
CID 66103327
3-(2-aminobutylsulfanylmethyl)-4-fluorobenzonitrile
CID 66228466
3-[(2-amino-5-methylphenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 79142640
3-[(5-cyano-2-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 64914501
3-fluoro-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzonitrile
CID 103705904
4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzonitrile
CID 54942990
4-fluoro-3-[(2-methylphenyl)methylsulfanylmethyl]benzonitrile
CID 60705862
methyl (3S)-3-[(4-cyano-2-fluorophenyl)methylsulfanyl]butanoate
CID 96503504

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzonitrile?
The IUPAC name of 3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzonitrile (CID 66229073) is 3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzonitrile.
What is the SMILES notation for 3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzonitrile?
The canonical SMILES for 3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzonitrile is CC(CCN)SCc1cc(C#N)ccc1F.
What is the InChIKey of 3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzonitrile?
The InChIKey is UAZBKXYKPYEZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2S/c1-9(4-5-14)16-8-11-6-10(7-15)2-3-12(11)13/h2-3,6,9H,4-5,8,14H2,1H3.
What are the key properties of 3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzonitrile?
3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzonitrile has a molecular weight of 238.33 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzonitrile is sourced from PubChem (CID 66229073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).