4-[(2-amino-2-methylpropyl)sulfanylmethyl]benzonitrile

C12H16N2S — CID 66230183

IUPAC4-[(2-amino-2-methylpropyl)sulfanylmethyl]benzonitrile
SMILESCC(C)(N)CSCc1ccc(C#N)cc1
InChIInChI=1S/C12H16N2S/c1-12(2,14)9-15-8-11-5-3-10(7-13)4-6-11/h3-6H,8-9,14H2,1-2H3
InChIKeyRIPABQUZMUPONH-UHFFFAOYSA-N
MW220.34 g/mol
LogP2.53
Rot. Bonds4

About 4-[(2-amino-2-methylpropyl)sulfanylmethyl]benzonitrile

4-[(2-amino-2-methylpropyl)sulfanylmethyl]benzonitrile (PubChem CID 66230183) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 4-[(2-amino-2-methylpropyl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-amino-2-methylpropyl)sulfanylmethyl]benzonitrile
PubChem CID66230183
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name4-[(2-amino-2-methylpropyl)sulfanylmethyl]benzonitrile
SMILESCC(C)(N)CSCc1ccc(C#N)cc1
InChIInChI=1S/C12H16N2S/c1-12(2,14)9-15-8-11-5-3-10(7-13)4-6-11/h3-6H,8-9,14H2,1-2H3
InChIKeyRIPABQUZMUPONH-UHFFFAOYSA-N
XLogP2.53
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-aminophenyl)methylsulfanylmethyl]benzonitrile
CID 82178515
4-[[(2R,3S)-4-[(4-cyanophenyl)methylsulfanyl]-2,3-dihydroxybutyl]sulfanylmethyl]benzonitrile
CID 42558413
4-[[(4-cyanophenyl)methyldisulfanyl]methyl]benzonitrile
CID 11044672
4-[(4-tert-butylphenyl)sulfanylmethyl]benzonitrile
CID 43235146
4-[(2-amino-2-methylpropyl)sulfonylmethyl]benzonitrile
CID 81188216
4-(2-cyano-2-methylpropyl)benzonitrile
CID 11830101
methyl 4-[(4-cyanophenyl)methylsulfanylmethyl]benzoate
CID 4797129
2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid
CID 119192247
4-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]benzonitrile
CID 134058065
4-[3-(4-methylphenoxy)propylsulfanylmethyl]benzonitrile
CID 82178368
4-[(2R)-2-amino-3-hydroxy-3-methylbutyl]benzonitrile
CID 139301254
4-[(2-aminophenyl)sulfanylmethyl]benzonitrile
CID 4770809

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-2-methylpropyl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(2-amino-2-methylpropyl)sulfanylmethyl]benzonitrile (CID 66230183) is 4-[(2-amino-2-methylpropyl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(2-amino-2-methylpropyl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(2-amino-2-methylpropyl)sulfanylmethyl]benzonitrile is CC(C)(N)CSCc1ccc(C#N)cc1.
What is the InChIKey of 4-[(2-amino-2-methylpropyl)sulfanylmethyl]benzonitrile?
The InChIKey is RIPABQUZMUPONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-12(2,14)9-15-8-11-5-3-10(7-13)4-6-11/h3-6H,8-9,14H2,1-2H3.
What are the key properties of 4-[(2-amino-2-methylpropyl)sulfanylmethyl]benzonitrile?
4-[(2-amino-2-methylpropyl)sulfanylmethyl]benzonitrile has a molecular weight of 220.34 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-2-methylpropyl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 66230183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).