methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate

C12H15NO4S — CID 3525680

IUPACmethyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate
SMILESCOC(=O)c1ccccc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C12H15NO4S/c1-17-12(14)10-4-2-3-5-11(10)13-6-8-18(15,16)9-7-13/h2-5H,6-9H2,1H3
InChIKeyKPSGAZCXJZAKTK-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.71
Rot. Bonds2

About methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate

methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate (PubChem CID 3525680) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate
PubChem CID3525680
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Namemethyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate
SMILESCOC(=O)c1ccccc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C12H15NO4S/c1-17-12(14)10-4-2-3-5-11(10)13-6-8-18(15,16)9-7-13/h2-5H,6-9H2,1H3
InChIKeyKPSGAZCXJZAKTK-UHFFFAOYSA-N
XLogP0.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate?
The IUPAC name of methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate (CID 3525680) is methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate.
What is the SMILES notation for methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate?
The canonical SMILES for methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate is COC(=O)c1ccccc1N1CCS(=O)(=O)CC1.
What is the InChIKey of methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate?
The InChIKey is KPSGAZCXJZAKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-17-12(14)10-4-2-3-5-11(10)13-6-8-18(15,16)9-7-13/h2-5H,6-9H2,1H3.
What are the key properties of methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate?
methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate has a molecular weight of 269.32 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate is sourced from PubChem (CID 3525680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).