3,8-dimethyl-2H-1,3-benzothiazin-3-ium

C10H12NS+ — CID 21342500

IUPAC3,8-dimethyl-2H-1,3-benzothiazin-3-ium
SMILESCc1cccc2c1SC[N+](C)=C2
InChIInChI=1S/C10H12NS/c1-8-4-3-5-9-6-11(2)7-12-10(8)9/h3-6H,7H2,1-2H3/q+1
InChIKeyIJUQVDBQUINJIB-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.12
Rot. Bonds

About 3,8-dimethyl-2H-1,3-benzothiazin-3-ium

3,8-dimethyl-2H-1,3-benzothiazin-3-ium (PubChem CID 21342500) has the molecular formula C10H12NS+ and a molecular weight of 178.28 g/mol. Its IUPAC name is 3,8-dimethyl-2H-1,3-benzothiazin-3-ium.

Molecular Properties

Compound Name3,8-dimethyl-2H-1,3-benzothiazin-3-ium
PubChem CID21342500
Molecular FormulaC10H12NS+
Molecular Weight178.28 g/mol
Exact Mass178.07
IUPAC Name3,8-dimethyl-2H-1,3-benzothiazin-3-ium
SMILESCc1cccc2c1SC[N+](C)=C2
InChIInChI=1S/C10H12NS/c1-8-4-3-5-9-6-11(2)7-12-10(8)9/h3-6H,7H2,1-2H3/q+1
InChIKeyIJUQVDBQUINJIB-UHFFFAOYSA-N
XLogP2.12
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.12
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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Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-2H-1,3-benzothiazin-3-ium?
The IUPAC name of 3,8-dimethyl-2H-1,3-benzothiazin-3-ium (CID 21342500) is 3,8-dimethyl-2H-1,3-benzothiazin-3-ium.
What is the SMILES notation for 3,8-dimethyl-2H-1,3-benzothiazin-3-ium?
The canonical SMILES for 3,8-dimethyl-2H-1,3-benzothiazin-3-ium is Cc1cccc2c1SC[N+](C)=C2.
What is the InChIKey of 3,8-dimethyl-2H-1,3-benzothiazin-3-ium?
The InChIKey is IJUQVDBQUINJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12NS/c1-8-4-3-5-9-6-11(2)7-12-10(8)9/h3-6H,7H2,1-2H3/q+1.
What are the key properties of 3,8-dimethyl-2H-1,3-benzothiazin-3-ium?
3,8-dimethyl-2H-1,3-benzothiazin-3-ium has a molecular weight of 178.28 g/mol, XLogP of 2.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-2H-1,3-benzothiazin-3-ium is sourced from PubChem (CID 21342500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).