4-tert-butyl-5-methyl-5,6-dihydro-1,3-benzothiazin-2-one

C13H17NOS — CID 142239617

IUPAC4-tert-butyl-5-methyl-5,6-dihydro-1,3-benzothiazin-2-one
SMILESCC1CC=Cc2sc(=O)nc(C(C)(C)C)c21
InChIInChI=1S/C13H17NOS/c1-8-6-5-7-9-10(8)11(13(2,3)4)14-12(15)16-9/h5,7-8H,6H2,1-4H3
InChIKeyMZOUEYCERNRBIU-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.32
Rot. Bonds

About 4-tert-butyl-5-methyl-5,6-dihydro-1,3-benzothiazin-2-one

4-tert-butyl-5-methyl-5,6-dihydro-1,3-benzothiazin-2-one (PubChem CID 142239617) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 4-tert-butyl-5-methyl-5,6-dihydro-1,3-benzothiazin-2-one.

Molecular Properties

Compound Name4-tert-butyl-5-methyl-5,6-dihydro-1,3-benzothiazin-2-one
PubChem CID142239617
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name4-tert-butyl-5-methyl-5,6-dihydro-1,3-benzothiazin-2-one
SMILESCC1CC=Cc2sc(=O)nc(C(C)(C)C)c21
InChIInChI=1S/C13H17NOS/c1-8-6-5-7-9-10(8)11(13(2,3)4)14-12(15)16-9/h5,7-8H,6H2,1-4H3
InChIKeyMZOUEYCERNRBIU-UHFFFAOYSA-N
XLogP3.32
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-methyl-5,6-dihydro-1,3-benzothiazin-2-one?
The IUPAC name of 4-tert-butyl-5-methyl-5,6-dihydro-1,3-benzothiazin-2-one (CID 142239617) is 4-tert-butyl-5-methyl-5,6-dihydro-1,3-benzothiazin-2-one.
What is the SMILES notation for 4-tert-butyl-5-methyl-5,6-dihydro-1,3-benzothiazin-2-one?
The canonical SMILES for 4-tert-butyl-5-methyl-5,6-dihydro-1,3-benzothiazin-2-one is CC1CC=Cc2sc(=O)nc(C(C)(C)C)c21.
What is the InChIKey of 4-tert-butyl-5-methyl-5,6-dihydro-1,3-benzothiazin-2-one?
The InChIKey is MZOUEYCERNRBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-8-6-5-7-9-10(8)11(13(2,3)4)14-12(15)16-9/h5,7-8H,6H2,1-4H3.
What are the key properties of 4-tert-butyl-5-methyl-5,6-dihydro-1,3-benzothiazin-2-one?
4-tert-butyl-5-methyl-5,6-dihydro-1,3-benzothiazin-2-one has a molecular weight of 235.35 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-methyl-5,6-dihydro-1,3-benzothiazin-2-one is sourced from PubChem (CID 142239617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).