methyl 7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylate

C13H23NO2S — CID 65170927

IUPACmethyl 7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylate
SMILESCCCC1CCC2NC(C(=O)OC)CSC2C1
InChIInChI=1S/C13H23NO2S/c1-3-4-9-5-6-10-12(7-9)17-8-11(14-10)13(15)16-2/h9-12,14H,3-8H2,1-2H3
InChIKeyVXKONKLRJUIGMA-UHFFFAOYSA-N
MW257.40 g/mol
LogP2.20
Rot. Bonds3

About methyl 7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylate

methyl 7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylate (PubChem CID 65170927) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is methyl 7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylate
PubChem CID65170927
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC Namemethyl 7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylate
SMILESCCCC1CCC2NC(C(=O)OC)CSC2C1
InChIInChI=1S/C13H23NO2S/c1-3-4-9-5-6-10-12(7-9)17-8-11(14-10)13(15)16-2/h9-12,14H,3-8H2,1-2H3
InChIKeyVXKONKLRJUIGMA-UHFFFAOYSA-N
XLogP2.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylate with MolForge

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Related Compounds

methyl 7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylate
CID 65171330
methyl (2S,4R)-2-propyl-1,3-thiazolidine-4-carboxylate
CID 101131834
4-methyl-8-propyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine
CID 66234885
dimethyl (2R,4S)-1,3-thiazolidine-2,4-dicarboxylate
CID 7010165
dimethyl (2S,4S)-1,3-thiazolidine-2,4-dicarboxylate
CID 28775163
methyl 4-[2-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexane-1-carboxylate
CID 70376540
methyl 3-propylcyclobutane-1-carboxylate
CID 97034582
1,1-dioxo-7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylic acid
CID 65171468
methyl 5-propylpyrazolidine-3-carboxylate
CID 170069349
methyl (2R,4R)-2-tert-butyl-1,3-thiazolidine-4-carboxylate
CID 10921607
methyl (4R)-2-tert-butyl-1,3-thiazolidine-4-carboxylate
CID 11542981
methyl (2R,4R)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 101131848

Frequently Asked Questions

What is the IUPAC name of methyl 7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylate?
The IUPAC name of methyl 7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylate (CID 65170927) is methyl 7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylate.
What is the SMILES notation for methyl 7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylate?
The canonical SMILES for methyl 7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylate is CCCC1CCC2NC(C(=O)OC)CSC2C1.
What is the InChIKey of methyl 7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylate?
The InChIKey is VXKONKLRJUIGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S/c1-3-4-9-5-6-10-12(7-9)17-8-11(14-10)13(15)16-2/h9-12,14H,3-8H2,1-2H3.
What are the key properties of methyl 7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylate?
methyl 7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylate has a molecular weight of 257.40 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylate is sourced from PubChem (CID 65170927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).