5-(4-aminobutan-2-ylsulfanylmethyl)-2-fluorobenzonitrile

C12H15FN2S — CID 107881819

IUPAC5-(4-aminobutan-2-ylsulfanylmethyl)-2-fluorobenzonitrile
SMILESCC(CCN)SCc1ccc(F)c(C#N)c1
InChIInChI=1S/C12H15FN2S/c1-9(4-5-14)16-8-10-2-3-12(13)11(6-10)7-15/h2-3,6,9H,4-5,8,14H2,1H3
InChIKeyNFMZOFNWLYJAKS-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.67
Rot. Bonds5

About 5-(4-aminobutan-2-ylsulfanylmethyl)-2-fluorobenzonitrile

5-(4-aminobutan-2-ylsulfanylmethyl)-2-fluorobenzonitrile (PubChem CID 107881819) has the molecular formula C12H15FN2S and a molecular weight of 238.33 g/mol. Its IUPAC name is 5-(4-aminobutan-2-ylsulfanylmethyl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(4-aminobutan-2-ylsulfanylmethyl)-2-fluorobenzonitrile
PubChem CID107881819
Molecular FormulaC12H15FN2S
Molecular Weight238.33 g/mol
Exact Mass238.09
IUPAC Name5-(4-aminobutan-2-ylsulfanylmethyl)-2-fluorobenzonitrile
SMILESCC(CCN)SCc1ccc(F)c(C#N)c1
InChIInChI=1S/C12H15FN2S/c1-9(4-5-14)16-8-10-2-3-12(13)11(6-10)7-15/h2-3,6,9H,4-5,8,14H2,1H3
InChIKeyNFMZOFNWLYJAKS-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-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzonitrile
CID 66229073
5-(3-aminopropylsulfanylmethyl)-2-fluorobenzonitrile
CID 107881810
5-(tert-butylsulfanylmethyl)-2-fluorobenzonitrile
CID 103758835
2-fluoro-5-[[4-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile
CID 107887977
2-fluoro-5-[(2-fluorophenyl)sulfanylmethyl]benzonitrile
CID 103758746
5-[(2,5-dimethylphenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107882341
5-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-fluorobenzonitrile
CID 107881791
2-fluoro-5-[(hexan-2-ylamino)methyl]benzonitrile
CID 114012120
2-fluoro-5-(phenylsulfanylmethyl)benzonitrile
CID 103758773
2-fluoro-5-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 103758898
2-fluoro-5-[(4-methylsulfanylbutan-2-ylamino)methyl]benzonitrile
CID 107880447
5-[[3-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile
CID 107887946

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminobutan-2-ylsulfanylmethyl)-2-fluorobenzonitrile?
The IUPAC name of 5-(4-aminobutan-2-ylsulfanylmethyl)-2-fluorobenzonitrile (CID 107881819) is 5-(4-aminobutan-2-ylsulfanylmethyl)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(4-aminobutan-2-ylsulfanylmethyl)-2-fluorobenzonitrile?
The canonical SMILES for 5-(4-aminobutan-2-ylsulfanylmethyl)-2-fluorobenzonitrile is CC(CCN)SCc1ccc(F)c(C#N)c1.
What is the InChIKey of 5-(4-aminobutan-2-ylsulfanylmethyl)-2-fluorobenzonitrile?
The InChIKey is NFMZOFNWLYJAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2S/c1-9(4-5-14)16-8-10-2-3-12(13)11(6-10)7-15/h2-3,6,9H,4-5,8,14H2,1H3.
What are the key properties of 5-(4-aminobutan-2-ylsulfanylmethyl)-2-fluorobenzonitrile?
5-(4-aminobutan-2-ylsulfanylmethyl)-2-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 5-(4-aminobutan-2-ylsulfanylmethyl)-2-fluorobenzonitrile is sourced from PubChem (CID 107881819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).