3-(1-aminopropan-2-ylsulfanylmethyl)-2-fluorobenzonitrile

C11H13FN2S — CID 107118287

IUPAC3-(1-aminopropan-2-ylsulfanylmethyl)-2-fluorobenzonitrile
SMILESCC(CN)SCc1cccc(C#N)c1F
InChIInChI=1S/C11H13FN2S/c1-8(5-13)15-7-10-4-2-3-9(6-14)11(10)12/h2-4,8H,5,7,13H2,1H3
InChIKeyPCMXHTCIQKYRPO-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.28
Rot. Bonds4

About 3-(1-aminopropan-2-ylsulfanylmethyl)-2-fluorobenzonitrile

3-(1-aminopropan-2-ylsulfanylmethyl)-2-fluorobenzonitrile (PubChem CID 107118287) has the molecular formula C11H13FN2S and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-(1-aminopropan-2-ylsulfanylmethyl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-(1-aminopropan-2-ylsulfanylmethyl)-2-fluorobenzonitrile
PubChem CID107118287
Molecular FormulaC11H13FN2S
Molecular Weight224.30 g/mol
Exact Mass224.08
IUPAC Name3-(1-aminopropan-2-ylsulfanylmethyl)-2-fluorobenzonitrile
SMILESCC(CN)SCc1cccc(C#N)c1F
InChIInChI=1S/C11H13FN2S/c1-8(5-13)15-7-10-4-2-3-9(6-14)11(10)12/h2-4,8H,5,7,13H2,1H3
InChIKeyPCMXHTCIQKYRPO-UHFFFAOYSA-N
XLogP2.28
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzonitrile
CID 107118316
3-[[4-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile
CID 107119986
2-fluoro-3-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 113350332
3-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107118300
3-(benzylsulfanylmethyl)-2-fluorobenzonitrile
CID 103886667
3-[2-(dimethylamino)ethylsulfanylmethyl]-2-fluorobenzonitrile
CID 103912333
3-[(2,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 103912232
(3-cyano-2-fluorophenyl)methyl N'-aminocarbamimidothioate
CID 107120195
methyl 2-[(3-cyano-2-fluorophenyl)methylamino]-4-methylpentanoate
CID 107114513
3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile
CID 107114325
3-(cyclopentylsulfanylmethyl)-2-fluorobenzonitrile
CID 103912199
2-fluoro-3-(oxetan-3-ylsulfanylmethyl)benzonitrile
CID 107118343

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminopropan-2-ylsulfanylmethyl)-2-fluorobenzonitrile?
The IUPAC name of 3-(1-aminopropan-2-ylsulfanylmethyl)-2-fluorobenzonitrile (CID 107118287) is 3-(1-aminopropan-2-ylsulfanylmethyl)-2-fluorobenzonitrile.
What is the SMILES notation for 3-(1-aminopropan-2-ylsulfanylmethyl)-2-fluorobenzonitrile?
The canonical SMILES for 3-(1-aminopropan-2-ylsulfanylmethyl)-2-fluorobenzonitrile is CC(CN)SCc1cccc(C#N)c1F.
What is the InChIKey of 3-(1-aminopropan-2-ylsulfanylmethyl)-2-fluorobenzonitrile?
The InChIKey is PCMXHTCIQKYRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2S/c1-8(5-13)15-7-10-4-2-3-9(6-14)11(10)12/h2-4,8H,5,7,13H2,1H3.
What are the key properties of 3-(1-aminopropan-2-ylsulfanylmethyl)-2-fluorobenzonitrile?
3-(1-aminopropan-2-ylsulfanylmethyl)-2-fluorobenzonitrile has a molecular weight of 224.30 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminopropan-2-ylsulfanylmethyl)-2-fluorobenzonitrile is sourced from PubChem (CID 107118287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).