(1,1-dioxo-1,4-thiazinan-4-yl) benzoate

C11H13NO4S — CID 12708317

IUPAC(1,1-dioxo-1,4-thiazinan-4-yl) benzoate
SMILESO=C(ON1CCS(=O)(=O)CC1)c1ccccc1
InChIInChI=1S/C11H13NO4S/c13-11(10-4-2-1-3-5-10)16-12-6-8-17(14,15)9-7-12/h1-5H,6-9H2
InChIKeyHCQMAWOIUOUKPA-UHFFFAOYSA-N
MW255.29 g/mol
LogP0.49
Rot. Bonds2

About (1,1-dioxo-1,4-thiazinan-4-yl) benzoate

(1,1-dioxo-1,4-thiazinan-4-yl) benzoate (PubChem CID 12708317) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is (1,1-dioxo-1,4-thiazinan-4-yl) benzoate.

Molecular Properties

Compound Name(1,1-dioxo-1,4-thiazinan-4-yl) benzoate
PubChem CID12708317
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name(1,1-dioxo-1,4-thiazinan-4-yl) benzoate
SMILESO=C(ON1CCS(=O)(=O)CC1)c1ccccc1
InChIInChI=1S/C11H13NO4S/c13-11(10-4-2-1-3-5-10)16-12-6-8-17(14,15)9-7-12/h1-5H,6-9H2
InChIKeyHCQMAWOIUOUKPA-UHFFFAOYSA-N
XLogP0.49
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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piperidin-1-yl 3-hydroxybenzoate
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[4-(1,2-benzothiazol-3-yl)piperidin-1-yl] benzoate
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[4-(benzylsulfamoyl)piperidin-1-yl] benzoate
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[4-(1,2-benzoxazol-3-yl)piperidin-1-yl] benzoate
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[4-(3,5-dimethyl-1-adamantyl)piperazin-1-yl] benzoate
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CID 175416876

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl) benzoate?
The IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl) benzoate (CID 12708317) is (1,1-dioxo-1,4-thiazinan-4-yl) benzoate.
What is the SMILES notation for (1,1-dioxo-1,4-thiazinan-4-yl) benzoate?
The canonical SMILES for (1,1-dioxo-1,4-thiazinan-4-yl) benzoate is O=C(ON1CCS(=O)(=O)CC1)c1ccccc1.
What is the InChIKey of (1,1-dioxo-1,4-thiazinan-4-yl) benzoate?
The InChIKey is HCQMAWOIUOUKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c13-11(10-4-2-1-3-5-10)16-12-6-8-17(14,15)9-7-12/h1-5H,6-9H2.
What are the key properties of (1,1-dioxo-1,4-thiazinan-4-yl) benzoate?
(1,1-dioxo-1,4-thiazinan-4-yl) benzoate has a molecular weight of 255.29 g/mol, XLogP of 0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-1,4-thiazinan-4-yl) benzoate is sourced from PubChem (CID 12708317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).