7-(4-tert-butylphenyl)-3,4-dihydro-2H-1,4-benzothiazine

C18H21NS — CID 126652820

IUPAC7-(4-tert-butylphenyl)-3,4-dihydro-2H-1,4-benzothiazine
SMILESCC(C)(C)c1ccc(-c2ccc3c(c2)SCCN3)cc1
InChIInChI=1S/C18H21NS/c1-18(2,3)15-7-4-13(5-8-15)14-6-9-16-17(12-14)20-11-10-19-16/h4-9,12,19H,10-11H2,1-3H3
InChIKeyQEAJGOFPPINLED-UHFFFAOYSA-N
MW283.44 g/mol
LogP5.17
Rot. Bonds1

About 7-(4-tert-butylphenyl)-3,4-dihydro-2H-1,4-benzothiazine

7-(4-tert-butylphenyl)-3,4-dihydro-2H-1,4-benzothiazine (PubChem CID 126652820) has the molecular formula C18H21NS and a molecular weight of 283.44 g/mol. Its IUPAC name is 7-(4-tert-butylphenyl)-3,4-dihydro-2H-1,4-benzothiazine.

Molecular Properties

Compound Name7-(4-tert-butylphenyl)-3,4-dihydro-2H-1,4-benzothiazine
PubChem CID126652820
Molecular FormulaC18H21NS
Molecular Weight283.44 g/mol
Exact Mass283.14
IUPAC Name7-(4-tert-butylphenyl)-3,4-dihydro-2H-1,4-benzothiazine
SMILESCC(C)(C)c1ccc(-c2ccc3c(c2)SCCN3)cc1
InChIInChI=1S/C18H21NS/c1-18(2,3)15-7-4-13(5-8-15)14-6-9-16-17(12-14)20-11-10-19-16/h4-9,12,19H,10-11H2,1-3H3
InChIKeyQEAJGOFPPINLED-UHFFFAOYSA-N
XLogP5.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.44
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butylphenyl)-3,4-dihydro-2H-1,4-benzothiazine?
The IUPAC name of 7-(4-tert-butylphenyl)-3,4-dihydro-2H-1,4-benzothiazine (CID 126652820) is 7-(4-tert-butylphenyl)-3,4-dihydro-2H-1,4-benzothiazine.
What is the SMILES notation for 7-(4-tert-butylphenyl)-3,4-dihydro-2H-1,4-benzothiazine?
The canonical SMILES for 7-(4-tert-butylphenyl)-3,4-dihydro-2H-1,4-benzothiazine is CC(C)(C)c1ccc(-c2ccc3c(c2)SCCN3)cc1.
What is the InChIKey of 7-(4-tert-butylphenyl)-3,4-dihydro-2H-1,4-benzothiazine?
The InChIKey is QEAJGOFPPINLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NS/c1-18(2,3)15-7-4-13(5-8-15)14-6-9-16-17(12-14)20-11-10-19-16/h4-9,12,19H,10-11H2,1-3H3.
What are the key properties of 7-(4-tert-butylphenyl)-3,4-dihydro-2H-1,4-benzothiazine?
7-(4-tert-butylphenyl)-3,4-dihydro-2H-1,4-benzothiazine has a molecular weight of 283.44 g/mol, XLogP of 5.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butylphenyl)-3,4-dihydro-2H-1,4-benzothiazine is sourced from PubChem (CID 126652820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).