1-(furan-2-yl)-N-[(2Z)-2-hydroxyimino-2-thiophen-2-ylethyl]methanimine oxide

C11H10N2O3S — CID 6340431

IUPAC1-(furan-2-yl)-N-[(2Z)-2-hydroxyimino-2-thiophen-2-ylethyl]methanimine oxide
SMILES[O-]/[N+](=C\c1ccco1)C/C(=N/O)c1cccs1
InChIInChI=1S/C11H10N2O3S/c14-12-10(11-4-2-6-17-11)8-13(15)7-9-3-1-5-16-9/h1-7,14H,8H2/b12-10-,13-7-
InChIKeyQTGGXZJWHRRVRK-NDFWULPDSA-N
MW250.28 g/mol
LogP2.15
Rot. Bonds4

About 1-(furan-2-yl)-N-[(2Z)-2-hydroxyimino-2-thiophen-2-ylethyl]methanimine oxide

1-(furan-2-yl)-N-[(2Z)-2-hydroxyimino-2-thiophen-2-ylethyl]methanimine oxide (PubChem CID 6340431) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is 1-(furan-2-yl)-N-[(2Z)-2-hydroxyimino-2-thiophen-2-ylethyl]methanimine oxide.

Molecular Properties

Compound Name1-(furan-2-yl)-N-[(2Z)-2-hydroxyimino-2-thiophen-2-ylethyl]methanimine oxide
PubChem CID6340431
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC Name1-(furan-2-yl)-N-[(2Z)-2-hydroxyimino-2-thiophen-2-ylethyl]methanimine oxide
SMILES[O-]/[N+](=C\c1ccco1)C/C(=N/O)c1cccs1
InChIInChI=1S/C11H10N2O3S/c14-12-10(11-4-2-6-17-11)8-13(15)7-9-3-1-5-16-9/h1-7,14H,8H2/b12-10-,13-7-
InChIKeyQTGGXZJWHRRVRK-NDFWULPDSA-N
XLogP2.15
TPSA71.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)-N-[(2Z)-2-hydroxyimino-2-thiophen-2-ylethyl]methanimine oxide?
The IUPAC name of 1-(furan-2-yl)-N-[(2Z)-2-hydroxyimino-2-thiophen-2-ylethyl]methanimine oxide (CID 6340431) is 1-(furan-2-yl)-N-[(2Z)-2-hydroxyimino-2-thiophen-2-ylethyl]methanimine oxide.
What is the SMILES notation for 1-(furan-2-yl)-N-[(2Z)-2-hydroxyimino-2-thiophen-2-ylethyl]methanimine oxide?
The canonical SMILES for 1-(furan-2-yl)-N-[(2Z)-2-hydroxyimino-2-thiophen-2-ylethyl]methanimine oxide is [O-]/[N+](=C\c1ccco1)C/C(=N/O)c1cccs1.
What is the InChIKey of 1-(furan-2-yl)-N-[(2Z)-2-hydroxyimino-2-thiophen-2-ylethyl]methanimine oxide?
The InChIKey is QTGGXZJWHRRVRK-NDFWULPDSA-N. The full InChI is InChI=1S/C11H10N2O3S/c14-12-10(11-4-2-6-17-11)8-13(15)7-9-3-1-5-16-9/h1-7,14H,8H2/b12-10-,13-7-.
What are the key properties of 1-(furan-2-yl)-N-[(2Z)-2-hydroxyimino-2-thiophen-2-ylethyl]methanimine oxide?
1-(furan-2-yl)-N-[(2Z)-2-hydroxyimino-2-thiophen-2-ylethyl]methanimine oxide has a molecular weight of 250.28 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-N-[(2Z)-2-hydroxyimino-2-thiophen-2-ylethyl]methanimine oxide is sourced from PubChem (CID 6340431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).