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

C14H25NO2S — CID 65171330

IUPACmethyl 7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylate
SMILESCOC(=O)C1CSC2CC(C(C)(C)C)CCC2N1
InChIInChI=1S/C14H25NO2S/c1-14(2,3)9-5-6-10-12(7-9)18-8-11(15-10)13(16)17-4/h9-12,15H,5-8H2,1-4H3
InChIKeyDHPQRLLDEVGSLL-UHFFFAOYSA-N
MW271.43 g/mol
LogP2.45
Rot. Bonds1

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

methyl 7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylate (PubChem CID 65171330) has the molecular formula C14H25NO2S and a molecular weight of 271.43 g/mol. Its IUPAC name is methyl 7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylate
PubChem CID65171330
Molecular FormulaC14H25NO2S
Molecular Weight271.43 g/mol
Exact Mass271.16
IUPAC Namemethyl 7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylate
SMILESCOC(=O)C1CSC2CC(C(C)(C)C)CCC2N1
InChIInChI=1S/C14H25NO2S/c1-14(2,3)9-5-6-10-12(7-9)18-8-11(15-10)13(16)17-4/h9-12,15H,5-8H2,1-4H3
InChIKeyDHPQRLLDEVGSLL-UHFFFAOYSA-N
XLogP2.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylate?
The IUPAC name of methyl 7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylate (CID 65171330) is methyl 7-tert-butyl-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-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylate?
The canonical SMILES for methyl 7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylate is COC(=O)C1CSC2CC(C(C)(C)C)CCC2N1.
What is the InChIKey of methyl 7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylate?
The InChIKey is DHPQRLLDEVGSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2S/c1-14(2,3)9-5-6-10-12(7-9)18-8-11(15-10)13(16)17-4/h9-12,15H,5-8H2,1-4H3.
What are the key properties of methyl 7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylate?
methyl 7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylate has a molecular weight of 271.43 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylate is sourced from PubChem (CID 65171330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).