methyl 1,1-dioxo-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b][1,4]thiazine-3-carboxylate

C11H19NO4S — CID 65170998

IUPACmethyl 1,1-dioxo-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b][1,4]thiazine-3-carboxylate
SMILESCOC(=O)C1CS(=O)(=O)C2CCCCCC2N1
InChIInChI=1S/C11H19NO4S/c1-16-11(13)9-7-17(14,15)10-6-4-2-3-5-8(10)12-9/h8-10,12H,2-7H2,1H3
InChIKeyKSCGHYDERGKXCO-UHFFFAOYSA-N
MW261.34 g/mol
LogP0.25
Rot. Bonds1

About methyl 1,1-dioxo-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b][1,4]thiazine-3-carboxylate

methyl 1,1-dioxo-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b][1,4]thiazine-3-carboxylate (PubChem CID 65170998) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is methyl 1,1-dioxo-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b][1,4]thiazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1,1-dioxo-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b][1,4]thiazine-3-carboxylate
PubChem CID65170998
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Namemethyl 1,1-dioxo-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b][1,4]thiazine-3-carboxylate
SMILESCOC(=O)C1CS(=O)(=O)C2CCCCCC2N1
InChIInChI=1S/C11H19NO4S/c1-16-11(13)9-7-17(14,15)10-6-4-2-3-5-8(10)12-9/h8-10,12H,2-7H2,1H3
InChIKeyKSCGHYDERGKXCO-UHFFFAOYSA-N
XLogP0.25
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1,1-dioxo-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b][1,4]thiazine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1,1-dioxo-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b][1,4]thiazine-3-carboxylate?
The IUPAC name of methyl 1,1-dioxo-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b][1,4]thiazine-3-carboxylate (CID 65170998) is methyl 1,1-dioxo-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b][1,4]thiazine-3-carboxylate.
What is the SMILES notation for methyl 1,1-dioxo-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b][1,4]thiazine-3-carboxylate?
The canonical SMILES for methyl 1,1-dioxo-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b][1,4]thiazine-3-carboxylate is COC(=O)C1CS(=O)(=O)C2CCCCCC2N1.
What is the InChIKey of methyl 1,1-dioxo-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b][1,4]thiazine-3-carboxylate?
The InChIKey is KSCGHYDERGKXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-16-11(13)9-7-17(14,15)10-6-4-2-3-5-8(10)12-9/h8-10,12H,2-7H2,1H3.
What are the key properties of methyl 1,1-dioxo-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b][1,4]thiazine-3-carboxylate?
methyl 1,1-dioxo-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b][1,4]thiazine-3-carboxylate has a molecular weight of 261.34 g/mol, XLogP of 0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1-dioxo-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b][1,4]thiazine-3-carboxylate is sourced from PubChem (CID 65170998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).