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

C12H15NO4S — CID 2763956

IUPACmethyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C12H15NO4S/c1-17-12(14)10-2-4-11(5-3-10)13-6-8-18(15,16)9-7-13/h2-5H,6-9H2,1H3
InChIKeyIMLAPXMJROBNSS-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.71
Rot. Bonds2

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

methyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate (PubChem CID 2763956) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is methyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate
PubChem CID2763956
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Namemethyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C12H15NO4S/c1-17-12(14)10-2-4-11(5-3-10)13-6-8-18(15,16)9-7-13/h2-5H,6-9H2,1H3
InChIKeyIMLAPXMJROBNSS-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 4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate?
The IUPAC name of methyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate (CID 2763956) is methyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate.
What is the SMILES notation for methyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate?
The canonical SMILES for methyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate is COC(=O)c1ccc(N2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of methyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate?
The InChIKey is IMLAPXMJROBNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-17-12(14)10-2-4-11(5-3-10)13-6-8-18(15,16)9-7-13/h2-5H,6-9H2,1H3.
What are the key properties of methyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate?
methyl 4-(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 4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate is sourced from PubChem (CID 2763956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).