1-(4-amino-3-methylsulfanylphenyl)cyclobutane-1-carbonitrile

C12H14N2S — CID 116998573

IUPAC1-(4-amino-3-methylsulfanylphenyl)cyclobutane-1-carbonitrile
SMILESCSc1cc(C2(C#N)CCC2)ccc1N
InChIInChI=1S/C12H14N2S/c1-15-11-7-9(3-4-10(11)14)12(8-13)5-2-6-12/h3-4,7H,2,5-6,14H2,1H3
InChIKeyQWXLGAXXRZABNM-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.94
Rot. Bonds2

About 1-(4-amino-3-methylsulfanylphenyl)cyclobutane-1-carbonitrile

1-(4-amino-3-methylsulfanylphenyl)cyclobutane-1-carbonitrile (PubChem CID 116998573) has the molecular formula C12H14N2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 1-(4-amino-3-methylsulfanylphenyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-amino-3-methylsulfanylphenyl)cyclobutane-1-carbonitrile
PubChem CID116998573
Molecular FormulaC12H14N2S
Molecular Weight218.32 g/mol
Exact Mass218.09
IUPAC Name1-(4-amino-3-methylsulfanylphenyl)cyclobutane-1-carbonitrile
SMILESCSc1cc(C2(C#N)CCC2)ccc1N
InChIInChI=1S/C12H14N2S/c1-15-11-7-9(3-4-10(11)14)12(8-13)5-2-6-12/h3-4,7H,2,5-6,14H2,1H3
InChIKeyQWXLGAXXRZABNM-UHFFFAOYSA-N
XLogP2.94
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.94
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 1-(4-amino-3-methylsulfanylphenyl)cyclobutane-1-carbonitrile?
The IUPAC name of 1-(4-amino-3-methylsulfanylphenyl)cyclobutane-1-carbonitrile (CID 116998573) is 1-(4-amino-3-methylsulfanylphenyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(4-amino-3-methylsulfanylphenyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 1-(4-amino-3-methylsulfanylphenyl)cyclobutane-1-carbonitrile is CSc1cc(C2(C#N)CCC2)ccc1N.
What is the InChIKey of 1-(4-amino-3-methylsulfanylphenyl)cyclobutane-1-carbonitrile?
The InChIKey is QWXLGAXXRZABNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c1-15-11-7-9(3-4-10(11)14)12(8-13)5-2-6-12/h3-4,7H,2,5-6,14H2,1H3.
What are the key properties of 1-(4-amino-3-methylsulfanylphenyl)cyclobutane-1-carbonitrile?
1-(4-amino-3-methylsulfanylphenyl)cyclobutane-1-carbonitrile has a molecular weight of 218.32 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-methylsulfanylphenyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 116998573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).