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

C12H10N2O4S — CID 10286132

IUPAC4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CC2C(=O)NC(=S)NC2=O)cc1
InChIInChI=1S/C12H10N2O4S/c15-9-8(10(16)14-12(19)13-9)5-6-1-3-7(4-2-6)11(17)18/h1-4,8H,5H2,(H,17,18)(H2,13,14,15,16,19)
InChIKeyMELCMUHHGTVXAO-UHFFFAOYSA-N
MW278.29 g/mol
LogP0.07
Rot. Bonds3

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

4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]benzoic acid (PubChem CID 10286132) has the molecular formula C12H10N2O4S and a molecular weight of 278.29 g/mol. Its IUPAC name is 4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]benzoic acid
PubChem CID10286132
Molecular FormulaC12H10N2O4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Name4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CC2C(=O)NC(=S)NC2=O)cc1
InChIInChI=1S/C12H10N2O4S/c15-9-8(10(16)14-12(19)13-9)5-6-1-3-7(4-2-6)11(17)18/h1-4,8H,5H2,(H,17,18)(H2,13,14,15,16,19)
InChIKeyMELCMUHHGTVXAO-UHFFFAOYSA-N
XLogP0.07
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]benzoic acid?
The IUPAC name of 4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]benzoic acid (CID 10286132) is 4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]benzoic acid is O=C(O)c1ccc(CC2C(=O)NC(=S)NC2=O)cc1.
What is the InChIKey of 4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]benzoic acid?
The InChIKey is MELCMUHHGTVXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4S/c15-9-8(10(16)14-12(19)13-9)5-6-1-3-7(4-2-6)11(17)18/h1-4,8H,5H2,(H,17,18)(H2,13,14,15,16,19).
What are the key properties of 4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]benzoic acid?
4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]benzoic acid has a molecular weight of 278.29 g/mol, XLogP of 0.07, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]benzoic acid is sourced from PubChem (CID 10286132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).