4-aminooxy-3-methylsulfanylbenzonitrile

C8H8N2OS — CID 138630832

IUPAC4-aminooxy-3-methylsulfanylbenzonitrile
SMILESCSc1cc(C#N)ccc1ON
InChIInChI=1S/C8H8N2OS/c1-12-8-4-6(5-9)2-3-7(8)11-10/h2-4H,10H2,1H3
InChIKeyGRDMAZODFVNRAL-UHFFFAOYSA-N
MW180.23 g/mol
LogP1.53
Rot. Bonds2

About 4-aminooxy-3-methylsulfanylbenzonitrile

4-aminooxy-3-methylsulfanylbenzonitrile (PubChem CID 138630832) has the molecular formula C8H8N2OS and a molecular weight of 180.23 g/mol. Its IUPAC name is 4-aminooxy-3-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name4-aminooxy-3-methylsulfanylbenzonitrile
PubChem CID138630832
Molecular FormulaC8H8N2OS
Molecular Weight180.23 g/mol
Exact Mass180.04
IUPAC Name4-aminooxy-3-methylsulfanylbenzonitrile
SMILESCSc1cc(C#N)ccc1ON
InChIInChI=1S/C8H8N2OS/c1-12-8-4-6(5-9)2-3-7(8)11-10/h2-4H,10H2,1H3
InChIKeyGRDMAZODFVNRAL-UHFFFAOYSA-N
XLogP1.53
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-methylsulfanylbenzonitrile
CID 68725198
3-aminooxy-4-methylbenzonitrile
CID 130500377
3-amino-4-propan-2-yloxybenzonitrile
CID 43518279
3-(2-methylsulfanylphenoxy)benzonitrile
CID 102818123
4-(3-chloro-4-methylsulfanylphenoxy)benzonitrile
CID 66844095
4-methyl-3-(methylsulfanylmethoxy)benzonitrile
CID 131020707
4-(2-chloro-4-cyanophenoxy)-3-fluorobenzonitrile
CID 107664801
4-[(1R)-1-aminoethyl]-3-methoxybenzonitrile
CID 130815780
4-(1-aminoethyl)-3-methoxybenzonitrile
CID 130000093
3-hydroxy-4-methoxybenzonitrile;methanol
CID 174363107
3-fluoro-4-(2-methoxyphenyl)sulfanylbenzonitrile
CID 61296343
4-(2-amino-2-methylpropoxy)-3-chlorobenzonitrile
CID 64536195

Frequently Asked Questions

What is the IUPAC name of 4-aminooxy-3-methylsulfanylbenzonitrile?
The IUPAC name of 4-aminooxy-3-methylsulfanylbenzonitrile (CID 138630832) is 4-aminooxy-3-methylsulfanylbenzonitrile.
What is the SMILES notation for 4-aminooxy-3-methylsulfanylbenzonitrile?
The canonical SMILES for 4-aminooxy-3-methylsulfanylbenzonitrile is CSc1cc(C#N)ccc1ON.
What is the InChIKey of 4-aminooxy-3-methylsulfanylbenzonitrile?
The InChIKey is GRDMAZODFVNRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2OS/c1-12-8-4-6(5-9)2-3-7(8)11-10/h2-4H,10H2,1H3.
What are the key properties of 4-aminooxy-3-methylsulfanylbenzonitrile?
4-aminooxy-3-methylsulfanylbenzonitrile has a molecular weight of 180.23 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminooxy-3-methylsulfanylbenzonitrile is sourced from PubChem (CID 138630832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).