5-tert-butyl-3,3-dimethyl-2,4-dihydro-1,4-benzothiazine

C14H21NS — CID 84628246

IUPAC5-tert-butyl-3,3-dimethyl-2,4-dihydro-1,4-benzothiazine
SMILESCC1(C)CSc2cccc(C(C)(C)C)c2N1
InChIInChI=1S/C14H21NS/c1-13(2,3)10-7-6-8-11-12(10)15-14(4,5)9-16-11/h6-8,15H,9H2,1-5H3
InChIKeyULPGHHVAEQVSMT-UHFFFAOYSA-N
MW235.40 g/mol
LogP4.28
Rot. Bonds

About 5-tert-butyl-3,3-dimethyl-2,4-dihydro-1,4-benzothiazine

5-tert-butyl-3,3-dimethyl-2,4-dihydro-1,4-benzothiazine (PubChem CID 84628246) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is 5-tert-butyl-3,3-dimethyl-2,4-dihydro-1,4-benzothiazine.

Molecular Properties

Compound Name5-tert-butyl-3,3-dimethyl-2,4-dihydro-1,4-benzothiazine
PubChem CID84628246
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC Name5-tert-butyl-3,3-dimethyl-2,4-dihydro-1,4-benzothiazine
SMILESCC1(C)CSc2cccc(C(C)(C)C)c2N1
InChIInChI=1S/C14H21NS/c1-13(2,3)10-7-6-8-11-12(10)15-14(4,5)9-16-11/h6-8,15H,9H2,1-5H3
InChIKeyULPGHHVAEQVSMT-UHFFFAOYSA-N
XLogP4.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3,3-dimethyl-2,4-dihydro-1,4-benzothiazine?
The IUPAC name of 5-tert-butyl-3,3-dimethyl-2,4-dihydro-1,4-benzothiazine (CID 84628246) is 5-tert-butyl-3,3-dimethyl-2,4-dihydro-1,4-benzothiazine.
What is the SMILES notation for 5-tert-butyl-3,3-dimethyl-2,4-dihydro-1,4-benzothiazine?
The canonical SMILES for 5-tert-butyl-3,3-dimethyl-2,4-dihydro-1,4-benzothiazine is CC1(C)CSc2cccc(C(C)(C)C)c2N1.
What is the InChIKey of 5-tert-butyl-3,3-dimethyl-2,4-dihydro-1,4-benzothiazine?
The InChIKey is ULPGHHVAEQVSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-13(2,3)10-7-6-8-11-12(10)15-14(4,5)9-16-11/h6-8,15H,9H2,1-5H3.
What are the key properties of 5-tert-butyl-3,3-dimethyl-2,4-dihydro-1,4-benzothiazine?
5-tert-butyl-3,3-dimethyl-2,4-dihydro-1,4-benzothiazine has a molecular weight of 235.40 g/mol, XLogP of 4.28, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3,3-dimethyl-2,4-dihydro-1,4-benzothiazine is sourced from PubChem (CID 84628246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).