[(E)-1-cyanoethylideneamino] 4-methylbenzenesulfonate

C10H10N2O3S — CID 90914938

IUPAC[(E)-1-cyanoethylideneamino] 4-methylbenzenesulfonate
SMILESC/C(C#N)=N\OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C10H10N2O3S/c1-8-3-5-10(6-4-8)16(13,14)15-12-9(2)7-11/h3-6H,1-2H3/b12-9+
InChIKeyOCGLJKLMQATURM-FMIVXFBMSA-N
MW238.27 g/mol
LogP1.60
Rot. Bonds3

About [(E)-1-cyanoethylideneamino] 4-methylbenzenesulfonate

[(E)-1-cyanoethylideneamino] 4-methylbenzenesulfonate (PubChem CID 90914938) has the molecular formula C10H10N2O3S and a molecular weight of 238.27 g/mol. Its IUPAC name is [(E)-1-cyanoethylideneamino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-1-cyanoethylideneamino] 4-methylbenzenesulfonate
PubChem CID90914938
Molecular FormulaC10H10N2O3S
Molecular Weight238.27 g/mol
Exact Mass238.04
IUPAC Name[(E)-1-cyanoethylideneamino] 4-methylbenzenesulfonate
SMILESC/C(C#N)=N\OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C10H10N2O3S/c1-8-3-5-10(6-4-8)16(13,14)15-12-9(2)7-11/h3-6H,1-2H3/b12-9+
InChIKeyOCGLJKLMQATURM-FMIVXFBMSA-N
XLogP1.60
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-cyanoethylideneamino] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-1-cyanoethylideneamino] 4-methylbenzenesulfonate (CID 90914938) is [(E)-1-cyanoethylideneamino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-1-cyanoethylideneamino] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-1-cyanoethylideneamino] 4-methylbenzenesulfonate is C/C(C#N)=N\OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(E)-1-cyanoethylideneamino] 4-methylbenzenesulfonate?
The InChIKey is OCGLJKLMQATURM-FMIVXFBMSA-N. The full InChI is InChI=1S/C10H10N2O3S/c1-8-3-5-10(6-4-8)16(13,14)15-12-9(2)7-11/h3-6H,1-2H3/b12-9+.
What are the key properties of [(E)-1-cyanoethylideneamino] 4-methylbenzenesulfonate?
[(E)-1-cyanoethylideneamino] 4-methylbenzenesulfonate has a molecular weight of 238.27 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-cyanoethylideneamino] 4-methylbenzenesulfonate is sourced from PubChem (CID 90914938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).