4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbenzoic acid

C12H15NO4S — CID 43342216

IUPAC4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C12H15NO4S/c1-9-8-10(12(14)15)2-3-11(9)13-4-6-18(16,17)7-5-13/h2-3,8H,4-7H2,1H3,(H,14,15)
InChIKeyRDLFTTZQTDAULR-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.93
Rot. Bonds2

About 4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbenzoic acid

4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbenzoic acid (PubChem CID 43342216) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbenzoic acid
PubChem CID43342216
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C12H15NO4S/c1-9-8-10(12(14)15)2-3-11(9)13-4-6-18(16,17)7-5-13/h2-3,8H,4-7H2,1H3,(H,14,15)
InChIKeyRDLFTTZQTDAULR-UHFFFAOYSA-N
XLogP0.93
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.93
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)-3-methylbenzoic acid?
The IUPAC name of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbenzoic acid (CID 43342216) is 4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbenzoic acid.
What is the SMILES notation for 4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbenzoic acid?
The canonical SMILES for 4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1N1CCS(=O)(=O)CC1.
What is the InChIKey of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbenzoic acid?
The InChIKey is RDLFTTZQTDAULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-9-8-10(12(14)15)2-3-11(9)13-4-6-18(16,17)7-5-13/h2-3,8H,4-7H2,1H3,(H,14,15).
What are the key properties of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbenzoic acid?
4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbenzoic acid has a molecular weight of 269.32 g/mol, XLogP of 0.93, 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)-3-methylbenzoic acid is sourced from PubChem (CID 43342216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).