3-cyclohexyl-8-methyl-2H-1,3-benzothiazin-3-ium

C15H20NS+ — CID 21342525

IUPAC3-cyclohexyl-8-methyl-2H-1,3-benzothiazin-3-ium
SMILESCc1cccc2c1SC[N+](C1CCCCC1)=C2
InChIInChI=1S/C15H20NS/c1-12-6-5-7-13-10-16(11-17-15(12)13)14-8-3-2-4-9-14/h5-7,10,14H,2-4,8-9,11H2,1H3/q+1
InChIKeyDLBULUVJWXPSTI-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.82
Rot. Bonds1

About 3-cyclohexyl-8-methyl-2H-1,3-benzothiazin-3-ium

3-cyclohexyl-8-methyl-2H-1,3-benzothiazin-3-ium (PubChem CID 21342525) has the molecular formula C15H20NS+ and a molecular weight of 246.40 g/mol. Its IUPAC name is 3-cyclohexyl-8-methyl-2H-1,3-benzothiazin-3-ium.

Molecular Properties

Compound Name3-cyclohexyl-8-methyl-2H-1,3-benzothiazin-3-ium
PubChem CID21342525
Molecular FormulaC15H20NS+
Molecular Weight246.40 g/mol
Exact Mass246.13
IUPAC Name3-cyclohexyl-8-methyl-2H-1,3-benzothiazin-3-ium
SMILESCc1cccc2c1SC[N+](C1CCCCC1)=C2
InChIInChI=1S/C15H20NS/c1-12-6-5-7-13-10-16(11-17-15(12)13)14-8-3-2-4-9-14/h5-7,10,14H,2-4,8-9,11H2,1H3/q+1
InChIKeyDLBULUVJWXPSTI-UHFFFAOYSA-N
XLogP3.82
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.82
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-cyclohexyl-8-methyl-2H-1,3-benzothiazin-3-ium?
The IUPAC name of 3-cyclohexyl-8-methyl-2H-1,3-benzothiazin-3-ium (CID 21342525) is 3-cyclohexyl-8-methyl-2H-1,3-benzothiazin-3-ium.
What is the SMILES notation for 3-cyclohexyl-8-methyl-2H-1,3-benzothiazin-3-ium?
The canonical SMILES for 3-cyclohexyl-8-methyl-2H-1,3-benzothiazin-3-ium is Cc1cccc2c1SC[N+](C1CCCCC1)=C2.
What is the InChIKey of 3-cyclohexyl-8-methyl-2H-1,3-benzothiazin-3-ium?
The InChIKey is DLBULUVJWXPSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20NS/c1-12-6-5-7-13-10-16(11-17-15(12)13)14-8-3-2-4-9-14/h5-7,10,14H,2-4,8-9,11H2,1H3/q+1.
What are the key properties of 3-cyclohexyl-8-methyl-2H-1,3-benzothiazin-3-ium?
3-cyclohexyl-8-methyl-2H-1,3-benzothiazin-3-ium has a molecular weight of 246.40 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-8-methyl-2H-1,3-benzothiazin-3-ium is sourced from PubChem (CID 21342525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).