[4-[(Z)-cyano-(5-methoxyiminothiophen-2-ylidene)methyl]phenoxy]methanesulfinate

C14H11N2O4S2- — CID 118594940

IUPAC[4-[(Z)-cyano-(5-methoxyiminothiophen-2-ylidene)methyl]phenoxy]methanesulfinate
SMILESCON=C1C=C/C(=C(/C#N)c2ccc(OCS(=O)[O-])cc2)S1
InChIInChI=1S/C14H12N2O4S2/c1-19-16-14-7-6-13(21-14)12(8-15)10-2-4-11(5-3-10)20-9-22(17)18/h2-7H,9H2,1H3,(H,17,18)/p-1/b13-12+,16-14?
InChIKeyAKGHFALVSLPPFE-AXFLHPKGSA-M
MW335.39 g/mol
LogP2.40
Rot. Bonds5

About [4-[(Z)-cyano-(5-methoxyiminothiophen-2-ylidene)methyl]phenoxy]methanesulfinate

[4-[(Z)-cyano-(5-methoxyiminothiophen-2-ylidene)methyl]phenoxy]methanesulfinate (PubChem CID 118594940) has the molecular formula C14H11N2O4S2- and a molecular weight of 335.39 g/mol. Its IUPAC name is [4-[(Z)-cyano-(5-methoxyiminothiophen-2-ylidene)methyl]phenoxy]methanesulfinate.

Molecular Properties

Compound Name[4-[(Z)-cyano-(5-methoxyiminothiophen-2-ylidene)methyl]phenoxy]methanesulfinate
PubChem CID118594940
Molecular FormulaC14H11N2O4S2-
Molecular Weight335.39 g/mol
Exact Mass335.02
IUPAC Name[4-[(Z)-cyano-(5-methoxyiminothiophen-2-ylidene)methyl]phenoxy]methanesulfinate
SMILESCON=C1C=C/C(=C(/C#N)c2ccc(OCS(=O)[O-])cc2)S1
InChIInChI=1S/C14H12N2O4S2/c1-19-16-14-7-6-13(21-14)12(8-15)10-2-4-11(5-3-10)20-9-22(17)18/h2-7H,9H2,1H3,(H,17,18)/p-1/b13-12+,16-14?
InChIKeyAKGHFALVSLPPFE-AXFLHPKGSA-M
XLogP2.40
TPSA94.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-cyano-(5-methoxyiminothiophen-2-ylidene)methyl]phenoxy]methanesulfinate?
The IUPAC name of [4-[(Z)-cyano-(5-methoxyiminothiophen-2-ylidene)methyl]phenoxy]methanesulfinate (CID 118594940) is [4-[(Z)-cyano-(5-methoxyiminothiophen-2-ylidene)methyl]phenoxy]methanesulfinate.
What is the SMILES notation for [4-[(Z)-cyano-(5-methoxyiminothiophen-2-ylidene)methyl]phenoxy]methanesulfinate?
The canonical SMILES for [4-[(Z)-cyano-(5-methoxyiminothiophen-2-ylidene)methyl]phenoxy]methanesulfinate is CON=C1C=C/C(=C(/C#N)c2ccc(OCS(=O)[O-])cc2)S1.
What is the InChIKey of [4-[(Z)-cyano-(5-methoxyiminothiophen-2-ylidene)methyl]phenoxy]methanesulfinate?
The InChIKey is AKGHFALVSLPPFE-AXFLHPKGSA-M. The full InChI is InChI=1S/C14H12N2O4S2/c1-19-16-14-7-6-13(21-14)12(8-15)10-2-4-11(5-3-10)20-9-22(17)18/h2-7H,9H2,1H3,(H,17,18)/p-1/b13-12+,16-14?.
What are the key properties of [4-[(Z)-cyano-(5-methoxyiminothiophen-2-ylidene)methyl]phenoxy]methanesulfinate?
[4-[(Z)-cyano-(5-methoxyiminothiophen-2-ylidene)methyl]phenoxy]methanesulfinate has a molecular weight of 335.39 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-cyano-(5-methoxyiminothiophen-2-ylidene)methyl]phenoxy]methanesulfinate is sourced from PubChem (CID 118594940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).