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

C12H16N2S — CID 102625047

IUPAC2-(2-amino-5-butylsulfanylphenyl)acetonitrile
SMILESCCCCSc1ccc(N)c(CC#N)c1
InChIInChI=1S/C12H16N2S/c1-2-3-8-15-11-4-5-12(14)10(9-11)6-7-13/h4-5,9H,2-3,6,8,14H2,1H3
InChIKeyZXWDDJAYIHOGIC-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.23
Rot. Bonds5

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

2-(2-amino-5-butylsulfanylphenyl)acetonitrile (PubChem CID 102625047) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 2-(2-amino-5-butylsulfanylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-amino-5-butylsulfanylphenyl)acetonitrile
PubChem CID102625047
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name2-(2-amino-5-butylsulfanylphenyl)acetonitrile
SMILESCCCCSc1ccc(N)c(CC#N)c1
InChIInChI=1S/C12H16N2S/c1-2-3-8-15-11-4-5-12(14)10(9-11)6-7-13/h4-5,9H,2-3,6,8,14H2,1H3
InChIKeyZXWDDJAYIHOGIC-UHFFFAOYSA-N
XLogP3.23
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-butylsulfanylphenyl)acetonitrile?
The IUPAC name of 2-(2-amino-5-butylsulfanylphenyl)acetonitrile (CID 102625047) is 2-(2-amino-5-butylsulfanylphenyl)acetonitrile.
What is the SMILES notation for 2-(2-amino-5-butylsulfanylphenyl)acetonitrile?
The canonical SMILES for 2-(2-amino-5-butylsulfanylphenyl)acetonitrile is CCCCSc1ccc(N)c(CC#N)c1.
What is the InChIKey of 2-(2-amino-5-butylsulfanylphenyl)acetonitrile?
The InChIKey is ZXWDDJAYIHOGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-2-3-8-15-11-4-5-12(14)10(9-11)6-7-13/h4-5,9H,2-3,6,8,14H2,1H3.
What are the key properties of 2-(2-amino-5-butylsulfanylphenyl)acetonitrile?
2-(2-amino-5-butylsulfanylphenyl)acetonitrile has a molecular weight of 220.34 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-butylsulfanylphenyl)acetonitrile is sourced from PubChem (CID 102625047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).