4-tert-butyl-1,3-benzothiazin-2-one

C12H13NOS — CID 20750235

IUPAC4-tert-butyl-1,3-benzothiazin-2-one
SMILESCC(C)(C)c1nc(=O)sc2ccccc12
InChIInChI=1S/C12H13NOS/c1-12(2,3)10-8-6-4-5-7-9(8)15-11(14)13-10/h4-7H,1-3H3
InChIKeyCDERNHJSCMZFTF-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.95
Rot. Bonds

About 4-tert-butyl-1,3-benzothiazin-2-one

4-tert-butyl-1,3-benzothiazin-2-one (PubChem CID 20750235) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 4-tert-butyl-1,3-benzothiazin-2-one.

Molecular Properties

Compound Name4-tert-butyl-1,3-benzothiazin-2-one
PubChem CID20750235
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name4-tert-butyl-1,3-benzothiazin-2-one
SMILESCC(C)(C)c1nc(=O)sc2ccccc12
InChIInChI=1S/C12H13NOS/c1-12(2,3)10-8-6-4-5-7-9(8)15-11(14)13-10/h4-7H,1-3H3
InChIKeyCDERNHJSCMZFTF-UHFFFAOYSA-N
XLogP2.95
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,3-benzothiazin-2-one?
The IUPAC name of 4-tert-butyl-1,3-benzothiazin-2-one (CID 20750235) is 4-tert-butyl-1,3-benzothiazin-2-one.
What is the SMILES notation for 4-tert-butyl-1,3-benzothiazin-2-one?
The canonical SMILES for 4-tert-butyl-1,3-benzothiazin-2-one is CC(C)(C)c1nc(=O)sc2ccccc12.
What is the InChIKey of 4-tert-butyl-1,3-benzothiazin-2-one?
The InChIKey is CDERNHJSCMZFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c1-12(2,3)10-8-6-4-5-7-9(8)15-11(14)13-10/h4-7H,1-3H3.
What are the key properties of 4-tert-butyl-1,3-benzothiazin-2-one?
4-tert-butyl-1,3-benzothiazin-2-one has a molecular weight of 219.31 g/mol, XLogP of 2.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,3-benzothiazin-2-one is sourced from PubChem (CID 20750235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).