7,7-dimethyl-1-oxo-2,3,4,4a,5,6,8,8a-octahydrobenzo[b][1,4]thiazine-3-carboxylic acid

C11H19NO3S — CID 65171311

IUPAC7,7-dimethyl-1-oxo-2,3,4,4a,5,6,8,8a-octahydrobenzo[b][1,4]thiazine-3-carboxylic acid
SMILESCC1(C)CCC2NC(C(=O)O)CS(=O)C2C1
InChIInChI=1S/C11H19NO3S/c1-11(2)4-3-7-9(5-11)16(15)6-8(12-7)10(13)14/h7-9,12H,3-6H2,1-2H3,(H,13,14)
InChIKeyTUNCXGNXQASJKD-UHFFFAOYSA-N
MW245.34 g/mol
LogP0.74
Rot. Bonds1

About 7,7-dimethyl-1-oxo-2,3,4,4a,5,6,8,8a-octahydrobenzo[b][1,4]thiazine-3-carboxylic acid

7,7-dimethyl-1-oxo-2,3,4,4a,5,6,8,8a-octahydrobenzo[b][1,4]thiazine-3-carboxylic acid (PubChem CID 65171311) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 7,7-dimethyl-1-oxo-2,3,4,4a,5,6,8,8a-octahydrobenzo[b][1,4]thiazine-3-carboxylic acid.

Molecular Properties

Compound Name7,7-dimethyl-1-oxo-2,3,4,4a,5,6,8,8a-octahydrobenzo[b][1,4]thiazine-3-carboxylic acid
PubChem CID65171311
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name7,7-dimethyl-1-oxo-2,3,4,4a,5,6,8,8a-octahydrobenzo[b][1,4]thiazine-3-carboxylic acid
SMILESCC1(C)CCC2NC(C(=O)O)CS(=O)C2C1
InChIInChI=1S/C11H19NO3S/c1-11(2)4-3-7-9(5-11)16(15)6-8(12-7)10(13)14/h7-9,12H,3-6H2,1-2H3,(H,13,14)
InChIKeyTUNCXGNXQASJKD-UHFFFAOYSA-N
XLogP0.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-oxo-2,3,4,4a,5,6,8,8a-octahydrobenzo[b][1,4]thiazine-3-carboxylic acid?
The IUPAC name of 7,7-dimethyl-1-oxo-2,3,4,4a,5,6,8,8a-octahydrobenzo[b][1,4]thiazine-3-carboxylic acid (CID 65171311) is 7,7-dimethyl-1-oxo-2,3,4,4a,5,6,8,8a-octahydrobenzo[b][1,4]thiazine-3-carboxylic acid.
What is the SMILES notation for 7,7-dimethyl-1-oxo-2,3,4,4a,5,6,8,8a-octahydrobenzo[b][1,4]thiazine-3-carboxylic acid?
The canonical SMILES for 7,7-dimethyl-1-oxo-2,3,4,4a,5,6,8,8a-octahydrobenzo[b][1,4]thiazine-3-carboxylic acid is CC1(C)CCC2NC(C(=O)O)CS(=O)C2C1.
What is the InChIKey of 7,7-dimethyl-1-oxo-2,3,4,4a,5,6,8,8a-octahydrobenzo[b][1,4]thiazine-3-carboxylic acid?
The InChIKey is TUNCXGNXQASJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-11(2)4-3-7-9(5-11)16(15)6-8(12-7)10(13)14/h7-9,12H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 7,7-dimethyl-1-oxo-2,3,4,4a,5,6,8,8a-octahydrobenzo[b][1,4]thiazine-3-carboxylic acid?
7,7-dimethyl-1-oxo-2,3,4,4a,5,6,8,8a-octahydrobenzo[b][1,4]thiazine-3-carboxylic acid has a molecular weight of 245.34 g/mol, XLogP of 0.74, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-oxo-2,3,4,4a,5,6,8,8a-octahydrobenzo[b][1,4]thiazine-3-carboxylic acid is sourced from PubChem (CID 65171311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).