4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid

C11H13NO4S — CID 2763817

IUPAC4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C11H13NO4S/c13-11(14)9-1-3-10(4-2-9)12-5-7-17(15,16)8-6-12/h1-4H,5-8H2,(H,13,14)
InChIKeyCEQTXJDEBJMUCN-UHFFFAOYSA-N
MW255.29 g/mol
LogP0.62
Rot. Bonds2

About 4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid

4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid (PubChem CID 2763817) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid
PubChem CID2763817
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C11H13NO4S/c13-11(14)9-1-3-10(4-2-9)12-5-7-17(15,16)8-6-12/h1-4H,5-8H2,(H,13,14)
InChIKeyCEQTXJDEBJMUCN-UHFFFAOYSA-N
XLogP0.62
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid?
The IUPAC name of 4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid (CID 2763817) is 4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid.
What is the SMILES notation for 4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid?
The canonical SMILES for 4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid is O=C(O)c1ccc(N2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of 4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid?
The InChIKey is CEQTXJDEBJMUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c13-11(14)9-1-3-10(4-2-9)12-5-7-17(15,16)8-6-12/h1-4H,5-8H2,(H,13,14).
What are the key properties of 4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid?
4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid has a molecular weight of 255.29 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid is sourced from PubChem (CID 2763817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).