[(E)-(5-methylthiophen-2-yl)methylideneamino] acetate

C8H9NO2S — CID 11229165

IUPAC[(E)-(5-methylthiophen-2-yl)methylideneamino] acetate
SMILESCC(=O)O/N=C/c1ccc(C)s1
InChIInChI=1S/C8H9NO2S/c1-6-3-4-8(12-6)5-9-11-7(2)10/h3-5H,1-2H3/b9-5+
InChIKeyUGQZTTMEFQEDPY-WEVVVXLNSA-N
MW183.23 g/mol
LogP1.95
Rot. Bonds2

About [(E)-(5-methylthiophen-2-yl)methylideneamino] acetate

[(E)-(5-methylthiophen-2-yl)methylideneamino] acetate (PubChem CID 11229165) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is [(E)-(5-methylthiophen-2-yl)methylideneamino] acetate.

Molecular Properties

Compound Name[(E)-(5-methylthiophen-2-yl)methylideneamino] acetate
PubChem CID11229165
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name[(E)-(5-methylthiophen-2-yl)methylideneamino] acetate
SMILESCC(=O)O/N=C/c1ccc(C)s1
InChIInChI=1S/C8H9NO2S/c1-6-3-4-8(12-6)5-9-11-7(2)10/h3-5H,1-2H3/b9-5+
InChIKeyUGQZTTMEFQEDPY-WEVVVXLNSA-N
XLogP1.95
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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)-(5-methylthiophen-2-yl)methylideneamino] acetate?
The IUPAC name of [(E)-(5-methylthiophen-2-yl)methylideneamino] acetate (CID 11229165) is [(E)-(5-methylthiophen-2-yl)methylideneamino] acetate.
What is the SMILES notation for [(E)-(5-methylthiophen-2-yl)methylideneamino] acetate?
The canonical SMILES for [(E)-(5-methylthiophen-2-yl)methylideneamino] acetate is CC(=O)O/N=C/c1ccc(C)s1.
What is the InChIKey of [(E)-(5-methylthiophen-2-yl)methylideneamino] acetate?
The InChIKey is UGQZTTMEFQEDPY-WEVVVXLNSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-6-3-4-8(12-6)5-9-11-7(2)10/h3-5H,1-2H3/b9-5+.
What are the key properties of [(E)-(5-methylthiophen-2-yl)methylideneamino] acetate?
[(E)-(5-methylthiophen-2-yl)methylideneamino] acetate has a molecular weight of 183.23 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(5-methylthiophen-2-yl)methylideneamino] acetate is sourced from PubChem (CID 11229165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).