5-(4-tert-butylphenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid

C15H21NO4S — CID 65170871

IUPAC5-(4-tert-butylphenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
SMILESCC(C)(C)c1ccc(C2CS(=O)(=O)CC(C(=O)O)N2)cc1
InChIInChI=1S/C15H21NO4S/c1-15(2,3)11-6-4-10(5-7-11)12-8-21(19,20)9-13(16-12)14(17)18/h4-7,12-13,16H,8-9H2,1-3H3,(H,17,18)
InChIKeyCQSGYKNUABUKHX-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.50
Rot. Bonds2

About 5-(4-tert-butylphenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid

5-(4-tert-butylphenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid (PubChem CID 65170871) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
PubChem CID65170871
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name5-(4-tert-butylphenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
SMILESCC(C)(C)c1ccc(C2CS(=O)(=O)CC(C(=O)O)N2)cc1
InChIInChI=1S/C15H21NO4S/c1-15(2,3)11-6-4-10(5-7-11)12-8-21(19,20)9-13(16-12)14(17)18/h4-7,12-13,16H,8-9H2,1-3H3,(H,17,18)
InChIKeyCQSGYKNUABUKHX-UHFFFAOYSA-N
XLogP1.50
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?
The IUPAC name of 5-(4-tert-butylphenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid (CID 65170871) is 5-(4-tert-butylphenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid.
What is the SMILES notation for 5-(4-tert-butylphenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?
The canonical SMILES for 5-(4-tert-butylphenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid is CC(C)(C)c1ccc(C2CS(=O)(=O)CC(C(=O)O)N2)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?
The InChIKey is CQSGYKNUABUKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-15(2,3)11-6-4-10(5-7-11)12-8-21(19,20)9-13(16-12)14(17)18/h4-7,12-13,16H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 5-(4-tert-butylphenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?
5-(4-tert-butylphenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid has a molecular weight of 311.40 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid is sourced from PubChem (CID 65170871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).