3-(cyclohexylmethyl)-2H-1,3-benzothiazin-3-ium

C15H20NS+ — CID 20783617

IUPAC3-(cyclohexylmethyl)-2H-1,3-benzothiazin-3-ium
SMILESC1=[N+](CC2CCCCC2)CSc2ccccc21
InChIInChI=1S/C15H20NS/c1-2-6-13(7-3-1)10-16-11-14-8-4-5-9-15(14)17-12-16/h4-5,8-9,11,13H,1-3,6-7,10,12H2/q+1
InChIKeyKWLFIDHQZZOYCE-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.76
Rot. Bonds2

About 3-(cyclohexylmethyl)-2H-1,3-benzothiazin-3-ium

3-(cyclohexylmethyl)-2H-1,3-benzothiazin-3-ium (PubChem CID 20783617) has the molecular formula C15H20NS+ and a molecular weight of 246.40 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-2H-1,3-benzothiazin-3-ium.

Molecular Properties

Compound Name3-(cyclohexylmethyl)-2H-1,3-benzothiazin-3-ium
PubChem CID20783617
Molecular FormulaC15H20NS+
Molecular Weight246.40 g/mol
Exact Mass246.13
IUPAC Name3-(cyclohexylmethyl)-2H-1,3-benzothiazin-3-ium
SMILESC1=[N+](CC2CCCCC2)CSc2ccccc21
InChIInChI=1S/C15H20NS/c1-2-6-13(7-3-1)10-16-11-14-8-4-5-9-15(14)17-12-16/h4-5,8-9,11,13H,1-3,6-7,10,12H2/q+1
InChIKeyKWLFIDHQZZOYCE-UHFFFAOYSA-N
XLogP3.76
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.76
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
5-fluoro-2H-1,3-benzothiazine
CID 176155595
7-fluoro-2H-1,3-benzothiazine
CID 176155598
6-fluoro-2H-1,3-benzothiazine
CID 176155602
N,N-di(propan-2-yl)-2H-1,3-benzothiazin-2-amine
CID 135000976
2-pyrrolidin-1-yl-2H-1,3-benzothiazine
CID 135056585
N,N-diethyl-2H-1,3-benzothiazin-2-amine
CID 135056712
3-Cyclohexyl-1,3-benzothiazin-3-ium-2-one
CID 20783596
3-cyclohexyl-2H-1,3-benzothiazin-3-ium
CID 20783597
3-(Cyclohexylmethyl)-1,3-benzothiazin-3-ium-2-one
CID 20783616
3-(2-Methylcyclohexyl)-1,3-benzothiazin-3-ium-2-one
CID 20783853
3-(2-methylcyclohexyl)-2H-1,3-benzothiazin-3-ium
CID 20783854

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethyl)-2H-1,3-benzothiazin-3-ium?
The IUPAC name of 3-(cyclohexylmethyl)-2H-1,3-benzothiazin-3-ium (CID 20783617) is 3-(cyclohexylmethyl)-2H-1,3-benzothiazin-3-ium.
What is the SMILES notation for 3-(cyclohexylmethyl)-2H-1,3-benzothiazin-3-ium?
The canonical SMILES for 3-(cyclohexylmethyl)-2H-1,3-benzothiazin-3-ium is C1=[N+](CC2CCCCC2)CSc2ccccc21.
What is the InChIKey of 3-(cyclohexylmethyl)-2H-1,3-benzothiazin-3-ium?
The InChIKey is KWLFIDHQZZOYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20NS/c1-2-6-13(7-3-1)10-16-11-14-8-4-5-9-15(14)17-12-16/h4-5,8-9,11,13H,1-3,6-7,10,12H2/q+1.
What are the key properties of 3-(cyclohexylmethyl)-2H-1,3-benzothiazin-3-ium?
3-(cyclohexylmethyl)-2H-1,3-benzothiazin-3-ium has a molecular weight of 246.40 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethyl)-2H-1,3-benzothiazin-3-ium is sourced from PubChem (CID 20783617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).