3-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoic acid

C12H10FN3O4S — CID 175516602

IUPAC3-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoic acid
SMILESCn1c(=S)n(C)c(=O)n(-c2cc(C(=O)O)ccc2F)c1=O
InChIInChI=1S/C12H10FN3O4S/c1-14-10(19)16(11(20)15(2)12(14)21)8-5-6(9(17)18)3-4-7(8)13/h3-5H,1-2H3,(H,17,18)
InChIKeyOXNFVAFQRUKPNA-UHFFFAOYSA-N
MW311.29 g/mol
LogP0.44
Rot. Bonds2

About 3-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoic acid

3-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoic acid (PubChem CID 175516602) has the molecular formula C12H10FN3O4S and a molecular weight of 311.29 g/mol. Its IUPAC name is 3-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoic acid
PubChem CID175516602
Molecular FormulaC12H10FN3O4S
Molecular Weight311.29 g/mol
Exact Mass311.04
IUPAC Name3-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoic acid
SMILESCn1c(=S)n(C)c(=O)n(-c2cc(C(=O)O)ccc2F)c1=O
InChIInChI=1S/C12H10FN3O4S/c1-14-10(19)16(11(20)15(2)12(14)21)8-5-6(9(17)18)3-4-7(8)13/h3-5H,1-2H3,(H,17,18)
InChIKeyOXNFVAFQRUKPNA-UHFFFAOYSA-N
XLogP0.44
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoic acid?
The IUPAC name of 3-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoic acid (CID 175516602) is 3-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoic acid?
The canonical SMILES for 3-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoic acid is Cn1c(=S)n(C)c(=O)n(-c2cc(C(=O)O)ccc2F)c1=O.
What is the InChIKey of 3-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoic acid?
The InChIKey is OXNFVAFQRUKPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O4S/c1-14-10(19)16(11(20)15(2)12(14)21)8-5-6(9(17)18)3-4-7(8)13/h3-5H,1-2H3,(H,17,18).
What are the key properties of 3-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoic acid?
3-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoic acid has a molecular weight of 311.29 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoic acid is sourced from PubChem (CID 175516602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).