3-(2-aminobutylsulfanylmethyl)-4-fluorobenzonitrile

C12H15FN2S — CID 66228466

IUPAC3-(2-aminobutylsulfanylmethyl)-4-fluorobenzonitrile
SMILESCCC(N)CSCc1cc(C#N)ccc1F
InChIInChI=1S/C12H15FN2S/c1-2-11(15)8-16-7-10-5-9(6-14)3-4-12(10)13/h3-5,11H,2,7-8,15H2,1H3
InChIKeyQVPMAHSHEULSEF-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.67
Rot. Bonds5

About 3-(2-aminobutylsulfanylmethyl)-4-fluorobenzonitrile

3-(2-aminobutylsulfanylmethyl)-4-fluorobenzonitrile (PubChem CID 66228466) has the molecular formula C12H15FN2S and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-(2-aminobutylsulfanylmethyl)-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-(2-aminobutylsulfanylmethyl)-4-fluorobenzonitrile
PubChem CID66228466
Molecular FormulaC12H15FN2S
Molecular Weight238.33 g/mol
Exact Mass238.09
IUPAC Name3-(2-aminobutylsulfanylmethyl)-4-fluorobenzonitrile
SMILESCCC(N)CSCc1cc(C#N)ccc1F
InChIInChI=1S/C12H15FN2S/c1-2-11(15)8-16-7-10-5-9(6-14)3-4-12(10)13/h3-5,11H,2,7-8,15H2,1H3
InChIKeyQVPMAHSHEULSEF-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

4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzonitrile
CID 66103327
3-[(5-cyano-2-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 64914501
3-(butan-2-ylsulfanylmethyl)-4-fluorobenzonitrile
CID 43176913
4-fluoro-3-[(2-methylphenyl)methylsulfanylmethyl]benzonitrile
CID 60705862
3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzonitrile
CID 66229073
3-[(2-amino-5-methylphenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 79142640
3-[(1S)-1-aminopropyl]-4-fluorobenzonitrile
CID 130742147
2-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 105354001
3-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 79134404
4-fluoro-3-[(hexan-3-ylamino)methyl]benzonitrile
CID 55033265
4-fluoro-3-(2-methylbutan-2-yloxymethyl)benzonitrile
CID 29001682
ethyl 2-(5-cyano-2-fluorophenyl)acetate
CID 134652042

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminobutylsulfanylmethyl)-4-fluorobenzonitrile?
The IUPAC name of 3-(2-aminobutylsulfanylmethyl)-4-fluorobenzonitrile (CID 66228466) is 3-(2-aminobutylsulfanylmethyl)-4-fluorobenzonitrile.
What is the SMILES notation for 3-(2-aminobutylsulfanylmethyl)-4-fluorobenzonitrile?
The canonical SMILES for 3-(2-aminobutylsulfanylmethyl)-4-fluorobenzonitrile is CCC(N)CSCc1cc(C#N)ccc1F.
What is the InChIKey of 3-(2-aminobutylsulfanylmethyl)-4-fluorobenzonitrile?
The InChIKey is QVPMAHSHEULSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2S/c1-2-11(15)8-16-7-10-5-9(6-14)3-4-12(10)13/h3-5,11H,2,7-8,15H2,1H3.
What are the key properties of 3-(2-aminobutylsulfanylmethyl)-4-fluorobenzonitrile?
3-(2-aminobutylsulfanylmethyl)-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-(2-aminobutylsulfanylmethyl)-4-fluorobenzonitrile is sourced from PubChem (CID 66228466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).