2-[(3-amino-2-methylpropyl)sulfanylmethyl]-4-fluorobenzonitrile

C12H15FN2S — CID 66225641

IUPAC2-[(3-amino-2-methylpropyl)sulfanylmethyl]-4-fluorobenzonitrile
SMILESCC(CN)CSCc1cc(F)ccc1C#N
InChIInChI=1S/C12H15FN2S/c1-9(5-14)7-16-8-11-4-12(13)3-2-10(11)6-15/h2-4,9H,5,7-8,14H2,1H3
InChIKeySIXQZTAGGDLOFB-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.53
Rot. Bonds5

About 2-[(3-amino-2-methylpropyl)sulfanylmethyl]-4-fluorobenzonitrile

2-[(3-amino-2-methylpropyl)sulfanylmethyl]-4-fluorobenzonitrile (PubChem CID 66225641) has the molecular formula C12H15FN2S and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-[(3-amino-2-methylpropyl)sulfanylmethyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(3-amino-2-methylpropyl)sulfanylmethyl]-4-fluorobenzonitrile
PubChem CID66225641
Molecular FormulaC12H15FN2S
Molecular Weight238.33 g/mol
Exact Mass238.09
IUPAC Name2-[(3-amino-2-methylpropyl)sulfanylmethyl]-4-fluorobenzonitrile
SMILESCC(CN)CSCc1cc(F)ccc1C#N
InChIInChI=1S/C12H15FN2S/c1-9(5-14)7-16-8-11-4-12(13)3-2-10(11)6-15/h2-4,9H,5,7-8,14H2,1H3
InChIKeySIXQZTAGGDLOFB-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-amino-2-methylpropyl)sulfanylmethyl]benzonitrile
CID 66226303
3-[(2-bromo-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-amine
CID 66226350
3-[(2,4-difluorophenyl)methylsulfanyl]-2-methylpropan-1-amine
CID 66227194
(2R)-2-amino-3-[(2-cyano-5-fluorophenyl)methylsulfanyl]propanoic acid
CID 64769673
2-(bromomethyl)-4-fluorobenzonitrile;ethane
CID 144867775
4-fluoro-2-(propan-2-yloxymethyl)benzonitrile
CID 107903297
2-(1-aminopropan-2-ylsulfinylmethyl)-4-fluorobenzonitrile
CID 107909602
2-(2-aminoethylsulfanylmethyl)-5-fluorobenzonitrile
CID 63289453
4-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzonitrile
CID 107906073
4-fluoro-2-[[methyl(2-methylbutyl)amino]methyl]benzonitrile
CID 103760781
2-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 64767748
4-fluoro-2-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 64765962

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-2-methylpropyl)sulfanylmethyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(3-amino-2-methylpropyl)sulfanylmethyl]-4-fluorobenzonitrile (CID 66225641) is 2-[(3-amino-2-methylpropyl)sulfanylmethyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(3-amino-2-methylpropyl)sulfanylmethyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(3-amino-2-methylpropyl)sulfanylmethyl]-4-fluorobenzonitrile is CC(CN)CSCc1cc(F)ccc1C#N.
What is the InChIKey of 2-[(3-amino-2-methylpropyl)sulfanylmethyl]-4-fluorobenzonitrile?
The InChIKey is SIXQZTAGGDLOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2S/c1-9(5-14)7-16-8-11-4-12(13)3-2-10(11)6-15/h2-4,9H,5,7-8,14H2,1H3.
What are the key properties of 2-[(3-amino-2-methylpropyl)sulfanylmethyl]-4-fluorobenzonitrile?
2-[(3-amino-2-methylpropyl)sulfanylmethyl]-4-fluorobenzonitrile has a molecular weight of 238.33 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2-methylpropyl)sulfanylmethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 66225641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).