(4E)-4-(2-amino-1-cyano-2-oxoethylidene)-2,3-dihydrothiochromene-6-sulfonic acid

C12H10N2O4S2 — CID 5474932

IUPAC(4E)-4-(2-amino-1-cyano-2-oxoethylidene)-2,3-dihydrothiochromene-6-sulfonic acid
SMILESN#C/C(C(N)=O)=C1/CCSc2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C12H10N2O4S2/c13-6-10(12(14)15)8-3-4-19-11-2-1-7(5-9(8)11)20(16,17)18/h1-2,5H,3-4H2,(H2,14,15)(H,16,17,18)/b10-8+
InChIKeyUZNGGGRAMAROTI-CSKARUKUSA-N
MW310.36 g/mol
LogP1.19
Rot. Bonds2

About (4E)-4-(2-amino-1-cyano-2-oxoethylidene)-2,3-dihydrothiochromene-6-sulfonic acid

(4E)-4-(2-amino-1-cyano-2-oxoethylidene)-2,3-dihydrothiochromene-6-sulfonic acid (PubChem CID 5474932) has the molecular formula C12H10N2O4S2 and a molecular weight of 310.36 g/mol. Its IUPAC name is (4E)-4-(2-amino-1-cyano-2-oxoethylidene)-2,3-dihydrothiochromene-6-sulfonic acid.

Molecular Properties

Compound Name(4E)-4-(2-amino-1-cyano-2-oxoethylidene)-2,3-dihydrothiochromene-6-sulfonic acid
PubChem CID5474932
Molecular FormulaC12H10N2O4S2
Molecular Weight310.36 g/mol
Exact Mass310.01
IUPAC Name(4E)-4-(2-amino-1-cyano-2-oxoethylidene)-2,3-dihydrothiochromene-6-sulfonic acid
SMILESN#C/C(C(N)=O)=C1/CCSc2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C12H10N2O4S2/c13-6-10(12(14)15)8-3-4-19-11-2-1-7(5-9(8)11)20(16,17)18/h1-2,5H,3-4H2,(H2,14,15)(H,16,17,18)/b10-8+
InChIKeyUZNGGGRAMAROTI-CSKARUKUSA-N
XLogP1.19
TPSA121.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-(2-amino-1-cyano-2-oxoethylidene)-2,3-dihydrothiochromene-6-sulfonic acid?
The IUPAC name of (4E)-4-(2-amino-1-cyano-2-oxoethylidene)-2,3-dihydrothiochromene-6-sulfonic acid (CID 5474932) is (4E)-4-(2-amino-1-cyano-2-oxoethylidene)-2,3-dihydrothiochromene-6-sulfonic acid.
What is the SMILES notation for (4E)-4-(2-amino-1-cyano-2-oxoethylidene)-2,3-dihydrothiochromene-6-sulfonic acid?
The canonical SMILES for (4E)-4-(2-amino-1-cyano-2-oxoethylidene)-2,3-dihydrothiochromene-6-sulfonic acid is N#C/C(C(N)=O)=C1/CCSc2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of (4E)-4-(2-amino-1-cyano-2-oxoethylidene)-2,3-dihydrothiochromene-6-sulfonic acid?
The InChIKey is UZNGGGRAMAROTI-CSKARUKUSA-N. The full InChI is InChI=1S/C12H10N2O4S2/c13-6-10(12(14)15)8-3-4-19-11-2-1-7(5-9(8)11)20(16,17)18/h1-2,5H,3-4H2,(H2,14,15)(H,16,17,18)/b10-8+.
What are the key properties of (4E)-4-(2-amino-1-cyano-2-oxoethylidene)-2,3-dihydrothiochromene-6-sulfonic acid?
(4E)-4-(2-amino-1-cyano-2-oxoethylidene)-2,3-dihydrothiochromene-6-sulfonic acid has a molecular weight of 310.36 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(2-amino-1-cyano-2-oxoethylidene)-2,3-dihydrothiochromene-6-sulfonic acid is sourced from PubChem (CID 5474932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).