3-tert-butyl-8-methyl-2H-1,3-benzothiazin-3-ium

C13H18NS+ — CID 21342709

IUPAC3-tert-butyl-8-methyl-2H-1,3-benzothiazin-3-ium
SMILESCc1cccc2c1SC[N+](C(C)(C)C)=C2
InChIInChI=1S/C13H18NS/c1-10-6-5-7-11-8-14(13(2,3)4)9-15-12(10)11/h5-8H,9H2,1-4H3/q+1
InChIKeyWCJYBBBKGPYOSJ-UHFFFAOYSA-N
MW220.36 g/mol
LogP3.29
Rot. Bonds

About 3-tert-butyl-8-methyl-2H-1,3-benzothiazin-3-ium

3-tert-butyl-8-methyl-2H-1,3-benzothiazin-3-ium (PubChem CID 21342709) has the molecular formula C13H18NS+ and a molecular weight of 220.36 g/mol. Its IUPAC name is 3-tert-butyl-8-methyl-2H-1,3-benzothiazin-3-ium.

Molecular Properties

Compound Name3-tert-butyl-8-methyl-2H-1,3-benzothiazin-3-ium
PubChem CID21342709
Molecular FormulaC13H18NS+
Molecular Weight220.36 g/mol
Exact Mass220.12
IUPAC Name3-tert-butyl-8-methyl-2H-1,3-benzothiazin-3-ium
SMILESCc1cccc2c1SC[N+](C(C)(C)C)=C2
InChIInChI=1S/C13H18NS/c1-10-6-5-7-11-8-14(13(2,3)4)9-15-12(10)11/h5-8H,9H2,1-4H3/q+1
InChIKeyWCJYBBBKGPYOSJ-UHFFFAOYSA-N
XLogP3.29
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,3-Benzothiazine
CID 18989167
7-fluoro-2H-1,3-benzothiazine
CID 176155598
6-fluoro-2H-1,3-benzothiazine
CID 176155602
6-(trifluoromethyl)-2H-1,3-benzothiazine
CID 176155606
8-Fluoro-2,2-dimethyl-1,3-benzothiazine
CID 176389943
N,N-di(propan-2-yl)-2H-1,3-benzothiazin-2-amine
CID 135000976
N,N-diethyl-2H-1,3-benzothiazin-2-amine
CID 135056712
(+/-)-3-Butyl-3-ethyl-2,3-dihydro-1,4-benzothiazepine
CID 18968787
(NE)-N-[(3-methyl-2-methylsulfanylphenyl)methylidene]hydroxylamine
CID 19076704
3-cyclohexyl-2H-1,3-benzothiazin-3-ium
CID 20783597
3-(cyclohexylmethyl)-2H-1,3-benzothiazin-3-ium
CID 20783617
3-(2-methylcyclohexyl)-2H-1,3-benzothiazin-3-ium
CID 20783854

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-8-methyl-2H-1,3-benzothiazin-3-ium?
The IUPAC name of 3-tert-butyl-8-methyl-2H-1,3-benzothiazin-3-ium (CID 21342709) is 3-tert-butyl-8-methyl-2H-1,3-benzothiazin-3-ium.
What is the SMILES notation for 3-tert-butyl-8-methyl-2H-1,3-benzothiazin-3-ium?
The canonical SMILES for 3-tert-butyl-8-methyl-2H-1,3-benzothiazin-3-ium is Cc1cccc2c1SC[N+](C(C)(C)C)=C2.
What is the InChIKey of 3-tert-butyl-8-methyl-2H-1,3-benzothiazin-3-ium?
The InChIKey is WCJYBBBKGPYOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18NS/c1-10-6-5-7-11-8-14(13(2,3)4)9-15-12(10)11/h5-8H,9H2,1-4H3/q+1.
What are the key properties of 3-tert-butyl-8-methyl-2H-1,3-benzothiazin-3-ium?
3-tert-butyl-8-methyl-2H-1,3-benzothiazin-3-ium has a molecular weight of 220.36 g/mol, XLogP of 3.29, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-8-methyl-2H-1,3-benzothiazin-3-ium is sourced from PubChem (CID 21342709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).