[[cyano-(3,5-dimethylphenyl)methylidene]amino] methanesulfonate;ethene

C13H16N2O3S — CID 158907606

IUPAC[[cyano-(3,5-dimethylphenyl)methylidene]amino] methanesulfonate;ethene
SMILESC=C.Cc1cc(C)cc(C(C#N)=NOS(C)(=O)=O)c1
InChIInChI=1S/C11H12N2O3S.C2H4/c1-8-4-9(2)6-10(5-8)11(7-12)13-16-17(3,14)15;1-2/h4-6H,1-3H3;1-2H2
InChIKeyJGFYAENDRPRWPI-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.31
Rot. Bonds3

About [[cyano-(3,5-dimethylphenyl)methylidene]amino] methanesulfonate;ethene

[[cyano-(3,5-dimethylphenyl)methylidene]amino] methanesulfonate;ethene (PubChem CID 158907606) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is [[cyano-(3,5-dimethylphenyl)methylidene]amino] methanesulfonate;ethene.

Molecular Properties

Compound Name[[cyano-(3,5-dimethylphenyl)methylidene]amino] methanesulfonate;ethene
PubChem CID158907606
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name[[cyano-(3,5-dimethylphenyl)methylidene]amino] methanesulfonate;ethene
SMILESC=C.Cc1cc(C)cc(C(C#N)=NOS(C)(=O)=O)c1
InChIInChI=1S/C11H12N2O3S.C2H4/c1-8-4-9(2)6-10(5-8)11(7-12)13-16-17(3,14)15;1-2/h4-6H,1-3H3;1-2H2
InChIKeyJGFYAENDRPRWPI-UHFFFAOYSA-N
XLogP2.31
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 [[cyano-(3,5-dimethylphenyl)methylidene]amino] methanesulfonate;ethene?
The IUPAC name of [[cyano-(3,5-dimethylphenyl)methylidene]amino] methanesulfonate;ethene (CID 158907606) is [[cyano-(3,5-dimethylphenyl)methylidene]amino] methanesulfonate;ethene.
What is the SMILES notation for [[cyano-(3,5-dimethylphenyl)methylidene]amino] methanesulfonate;ethene?
The canonical SMILES for [[cyano-(3,5-dimethylphenyl)methylidene]amino] methanesulfonate;ethene is C=C.Cc1cc(C)cc(C(C#N)=NOS(C)(=O)=O)c1.
What is the InChIKey of [[cyano-(3,5-dimethylphenyl)methylidene]amino] methanesulfonate;ethene?
The InChIKey is JGFYAENDRPRWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S.C2H4/c1-8-4-9(2)6-10(5-8)11(7-12)13-16-17(3,14)15;1-2/h4-6H,1-3H3;1-2H2.
What are the key properties of [[cyano-(3,5-dimethylphenyl)methylidene]amino] methanesulfonate;ethene?
[[cyano-(3,5-dimethylphenyl)methylidene]amino] methanesulfonate;ethene has a molecular weight of 280.35 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[cyano-(3,5-dimethylphenyl)methylidene]amino] methanesulfonate;ethene is sourced from PubChem (CID 158907606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).