2-(2-amino-5-tert-butylsulfanylphenyl)acetonitrile

C12H16N2S — CID 102625033

IUPAC2-(2-amino-5-tert-butylsulfanylphenyl)acetonitrile
SMILESCC(C)(C)Sc1ccc(N)c(CC#N)c1
InChIInChI=1S/C12H16N2S/c1-12(2,3)15-10-4-5-11(14)9(8-10)6-7-13/h4-5,8H,6,14H2,1-3H3
InChIKeyRGWBMDFNGJFTSY-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.23
Rot. Bonds2

About 2-(2-amino-5-tert-butylsulfanylphenyl)acetonitrile

2-(2-amino-5-tert-butylsulfanylphenyl)acetonitrile (PubChem CID 102625033) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 2-(2-amino-5-tert-butylsulfanylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-amino-5-tert-butylsulfanylphenyl)acetonitrile
PubChem CID102625033
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name2-(2-amino-5-tert-butylsulfanylphenyl)acetonitrile
SMILESCC(C)(C)Sc1ccc(N)c(CC#N)c1
InChIInChI=1S/C12H16N2S/c1-12(2,3)15-10-4-5-11(14)9(8-10)6-7-13/h4-5,8H,6,14H2,1-3H3
InChIKeyRGWBMDFNGJFTSY-UHFFFAOYSA-N
XLogP3.23
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-tert-butylsulfanylphenyl)acetonitrile?
The IUPAC name of 2-(2-amino-5-tert-butylsulfanylphenyl)acetonitrile (CID 102625033) is 2-(2-amino-5-tert-butylsulfanylphenyl)acetonitrile.
What is the SMILES notation for 2-(2-amino-5-tert-butylsulfanylphenyl)acetonitrile?
The canonical SMILES for 2-(2-amino-5-tert-butylsulfanylphenyl)acetonitrile is CC(C)(C)Sc1ccc(N)c(CC#N)c1.
What is the InChIKey of 2-(2-amino-5-tert-butylsulfanylphenyl)acetonitrile?
The InChIKey is RGWBMDFNGJFTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-12(2,3)15-10-4-5-11(14)9(8-10)6-7-13/h4-5,8H,6,14H2,1-3H3.
What are the key properties of 2-(2-amino-5-tert-butylsulfanylphenyl)acetonitrile?
2-(2-amino-5-tert-butylsulfanylphenyl)acetonitrile has a molecular weight of 220.34 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-tert-butylsulfanylphenyl)acetonitrile is sourced from PubChem (CID 102625033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).