6-tert-butyl-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide

C12H17NO2S — CID 71095116

IUPAC6-tert-butyl-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide
SMILESCC(C)(C)c1ccc2c(c1)CCNS2(=O)=O
InChIInChI=1S/C12H17NO2S/c1-12(2,3)10-4-5-11-9(8-10)6-7-13-16(11,14)15/h4-5,8,13H,6-7H2,1-3H3
InChIKeyPTPGCZZCUHUXSB-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.82
Rot. Bonds

About 6-tert-butyl-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide

6-tert-butyl-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide (PubChem CID 71095116) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 6-tert-butyl-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide.

Molecular Properties

Compound Name6-tert-butyl-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide
PubChem CID71095116
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name6-tert-butyl-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide
SMILESCC(C)(C)c1ccc2c(c1)CCNS2(=O)=O
InChIInChI=1S/C12H17NO2S/c1-12(2,3)10-4-5-11-9(8-10)6-7-13-16(11,14)15/h4-5,8,13H,6-7H2,1-3H3
InChIKeyPTPGCZZCUHUXSB-UHFFFAOYSA-N
XLogP1.82
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide?
The IUPAC name of 6-tert-butyl-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide (CID 71095116) is 6-tert-butyl-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide.
What is the SMILES notation for 6-tert-butyl-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide?
The canonical SMILES for 6-tert-butyl-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide is CC(C)(C)c1ccc2c(c1)CCNS2(=O)=O.
What is the InChIKey of 6-tert-butyl-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide?
The InChIKey is PTPGCZZCUHUXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-12(2,3)10-4-5-11-9(8-10)6-7-13-16(11,14)15/h4-5,8,13H,6-7H2,1-3H3.
What are the key properties of 6-tert-butyl-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide?
6-tert-butyl-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide has a molecular weight of 239.34 g/mol, XLogP of 1.82, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide is sourced from PubChem (CID 71095116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).