3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]benzoic acid

C12H8N2O4S — CID 50872329

IUPAC3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]benzoic acid
SMILESO=C1NC(=S)NC(=O)C1=Cc1cccc(C(=O)O)c1
InChIInChI=1S/C12H8N2O4S/c15-9-8(10(16)14-12(19)13-9)5-6-2-1-3-7(4-6)11(17)18/h1-5H,(H,17,18)(H2,13,14,15,16,19)
InChIKeyWHAUXQXFNLINJU-UHFFFAOYSA-N
MW276.27 g/mol
LogP0.30
Rot. Bonds2

About 3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]benzoic acid

3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]benzoic acid (PubChem CID 50872329) has the molecular formula C12H8N2O4S and a molecular weight of 276.27 g/mol. Its IUPAC name is 3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]benzoic acid
PubChem CID50872329
Molecular FormulaC12H8N2O4S
Molecular Weight276.27 g/mol
Exact Mass276.02
IUPAC Name3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]benzoic acid
SMILESO=C1NC(=S)NC(=O)C1=Cc1cccc(C(=O)O)c1
InChIInChI=1S/C12H8N2O4S/c15-9-8(10(16)14-12(19)13-9)5-6-2-1-3-7(4-6)11(17)18/h1-5H,(H,17,18)(H2,13,14,15,16,19)
InChIKeyWHAUXQXFNLINJU-UHFFFAOYSA-N
XLogP0.30
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]benzoic acid?
The IUPAC name of 3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]benzoic acid (CID 50872329) is 3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]benzoic acid.
What is the SMILES notation for 3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]benzoic acid?
The canonical SMILES for 3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]benzoic acid is O=C1NC(=S)NC(=O)C1=Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]benzoic acid?
The InChIKey is WHAUXQXFNLINJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O4S/c15-9-8(10(16)14-12(19)13-9)5-6-2-1-3-7(4-6)11(17)18/h1-5H,(H,17,18)(H2,13,14,15,16,19).
What are the key properties of 3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]benzoic acid?
3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]benzoic acid has a molecular weight of 276.27 g/mol, XLogP of 0.30, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]benzoic acid is sourced from PubChem (CID 50872329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).