8-methyl-3-propan-2-yl-2H-1,3-benzothiazin-3-ium

C12H16NS+ — CID 21342530

IUPAC8-methyl-3-propan-2-yl-2H-1,3-benzothiazin-3-ium
SMILESCc1cccc2c1SC[N+](C(C)C)=C2
InChIInChI=1S/C12H16NS/c1-9(2)13-7-11-6-4-5-10(3)12(11)14-8-13/h4-7,9H,8H2,1-3H3/q+1
InChIKeyPBRBTXFQDVPAEL-UHFFFAOYSA-N
MW206.33 g/mol
LogP2.90
Rot. Bonds1

About 8-methyl-3-propan-2-yl-2H-1,3-benzothiazin-3-ium

8-methyl-3-propan-2-yl-2H-1,3-benzothiazin-3-ium (PubChem CID 21342530) has the molecular formula C12H16NS+ and a molecular weight of 206.33 g/mol. Its IUPAC name is 8-methyl-3-propan-2-yl-2H-1,3-benzothiazin-3-ium.

Molecular Properties

Compound Name8-methyl-3-propan-2-yl-2H-1,3-benzothiazin-3-ium
PubChem CID21342530
Molecular FormulaC12H16NS+
Molecular Weight206.33 g/mol
Exact Mass206.10
IUPAC Name8-methyl-3-propan-2-yl-2H-1,3-benzothiazin-3-ium
SMILESCc1cccc2c1SC[N+](C(C)C)=C2
InChIInChI=1S/C12H16NS/c1-9(2)13-7-11-6-4-5-10(3)12(11)14-8-13/h4-7,9H,8H2,1-3H3/q+1
InChIKeyPBRBTXFQDVPAEL-UHFFFAOYSA-N
XLogP2.90
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 52.90
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
(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
3-Methyl-1,3-benzothiazin-3-ium-2-one
CID 20783899

Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-propan-2-yl-2H-1,3-benzothiazin-3-ium?
The IUPAC name of 8-methyl-3-propan-2-yl-2H-1,3-benzothiazin-3-ium (CID 21342530) is 8-methyl-3-propan-2-yl-2H-1,3-benzothiazin-3-ium.
What is the SMILES notation for 8-methyl-3-propan-2-yl-2H-1,3-benzothiazin-3-ium?
The canonical SMILES for 8-methyl-3-propan-2-yl-2H-1,3-benzothiazin-3-ium is Cc1cccc2c1SC[N+](C(C)C)=C2.
What is the InChIKey of 8-methyl-3-propan-2-yl-2H-1,3-benzothiazin-3-ium?
The InChIKey is PBRBTXFQDVPAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NS/c1-9(2)13-7-11-6-4-5-10(3)12(11)14-8-13/h4-7,9H,8H2,1-3H3/q+1.
What are the key properties of 8-methyl-3-propan-2-yl-2H-1,3-benzothiazin-3-ium?
8-methyl-3-propan-2-yl-2H-1,3-benzothiazin-3-ium has a molecular weight of 206.33 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-propan-2-yl-2H-1,3-benzothiazin-3-ium is sourced from PubChem (CID 21342530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).