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

C14H18NS+ — CID 20783597

IUPAC3-cyclohexyl-2H-1,3-benzothiazin-3-ium
SMILESC1=[N+](C2CCCCC2)CSc2ccccc21
InChIInChI=1S/C14H18NS/c1-2-7-13(8-3-1)15-10-12-6-4-5-9-14(12)16-11-15/h4-6,9-10,13H,1-3,7-8,11H2/q+1
InChIKeyRBVAZCYTACXPJA-UHFFFAOYSA-N
MW232.37 g/mol
LogP3.51
Rot. Bonds1

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

3-cyclohexyl-2H-1,3-benzothiazin-3-ium (PubChem CID 20783597) has the molecular formula C14H18NS+ and a molecular weight of 232.37 g/mol. Its IUPAC name is 3-cyclohexyl-2H-1,3-benzothiazin-3-ium.

Molecular Properties

Compound Name3-cyclohexyl-2H-1,3-benzothiazin-3-ium
PubChem CID20783597
Molecular FormulaC14H18NS+
Molecular Weight232.37 g/mol
Exact Mass232.12
IUPAC Name3-cyclohexyl-2H-1,3-benzothiazin-3-ium
SMILESC1=[N+](C2CCCCC2)CSc2ccccc21
InChIInChI=1S/C14H18NS/c1-2-7-13(8-3-1)15-10-12-6-4-5-9-14(12)16-11-15/h4-6,9-10,13H,1-3,7-8,11H2/q+1
InChIKeyRBVAZCYTACXPJA-UHFFFAOYSA-N
XLogP3.51
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 53.51
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
N-[2-(t-butylsulfanyl)phenylmethylidene]-2-(phenylselanyl)cyclohexan-1-amine
CID 129771057
N-[2-(t-butylsulfanyl)phenylmethylidene]-2-(phenylsulfanyl)cyclohexan-1-amine
CID 129771084
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-Butyl-3-ethyl-2,3-dihydro-1,4-benzothiazepine
CID 18968787
3-Cyclohexyl-1,3-benzothiazin-3-ium-2-one
CID 20783596
3-(Cyclohexylmethyl)-1,3-benzothiazin-3-ium-2-one
CID 20783616
3-(cyclohexylmethyl)-2H-1,3-benzothiazin-3-ium
CID 20783617

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2H-1,3-benzothiazin-3-ium?
The IUPAC name of 3-cyclohexyl-2H-1,3-benzothiazin-3-ium (CID 20783597) is 3-cyclohexyl-2H-1,3-benzothiazin-3-ium.
What is the SMILES notation for 3-cyclohexyl-2H-1,3-benzothiazin-3-ium?
The canonical SMILES for 3-cyclohexyl-2H-1,3-benzothiazin-3-ium is C1=[N+](C2CCCCC2)CSc2ccccc21.
What is the InChIKey of 3-cyclohexyl-2H-1,3-benzothiazin-3-ium?
The InChIKey is RBVAZCYTACXPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18NS/c1-2-7-13(8-3-1)15-10-12-6-4-5-9-14(12)16-11-15/h4-6,9-10,13H,1-3,7-8,11H2/q+1.
What are the key properties of 3-cyclohexyl-2H-1,3-benzothiazin-3-ium?
3-cyclohexyl-2H-1,3-benzothiazin-3-ium has a molecular weight of 232.37 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2H-1,3-benzothiazin-3-ium is sourced from PubChem (CID 20783597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).