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

C15H20NS+ — CID 20783854

IUPAC3-(2-methylcyclohexyl)-2H-1,3-benzothiazin-3-ium
SMILESCC1CCCCC1[N+]1=Cc2ccccc2SC1
InChIInChI=1S/C15H20NS/c1-12-6-2-4-8-14(12)16-10-13-7-3-5-9-15(13)17-11-16/h3,5,7,9-10,12,14H,2,4,6,8,11H2,1H3/q+1
InChIKeyVBIUYCRNYIGRES-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.76
Rot. Bonds1

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

3-(2-methylcyclohexyl)-2H-1,3-benzothiazin-3-ium (PubChem CID 20783854) has the molecular formula C15H20NS+ and a molecular weight of 246.40 g/mol. Its IUPAC name is 3-(2-methylcyclohexyl)-2H-1,3-benzothiazin-3-ium.

Molecular Properties

Compound Name3-(2-methylcyclohexyl)-2H-1,3-benzothiazin-3-ium
PubChem CID20783854
Molecular FormulaC15H20NS+
Molecular Weight246.40 g/mol
Exact Mass246.13
IUPAC Name3-(2-methylcyclohexyl)-2H-1,3-benzothiazin-3-ium
SMILESCC1CCCCC1[N+]1=Cc2ccccc2SC1
InChIInChI=1S/C15H20NS/c1-12-6-2-4-8-14(12)16-10-13-7-3-5-9-15(13)17-11-16/h3,5,7,9-10,12,14H,2,4,6,8,11H2,1H3/q+1
InChIKeyVBIUYCRNYIGRES-UHFFFAOYSA-N
XLogP3.76
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 ≤ 53.76
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
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
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-(cyclohexylmethyl)-2H-1,3-benzothiazin-3-ium
CID 20783617
3-(2-Methylcyclohexyl)-1,3-benzothiazin-3-ium-2-one
CID 20783853
3-benzyl-2H-1,3-benzothiazin-3-ium
CID 20783870
3-methyl-2H-1,3-benzothiazin-3-ium
CID 20783900

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylcyclohexyl)-2H-1,3-benzothiazin-3-ium?
The IUPAC name of 3-(2-methylcyclohexyl)-2H-1,3-benzothiazin-3-ium (CID 20783854) is 3-(2-methylcyclohexyl)-2H-1,3-benzothiazin-3-ium.
What is the SMILES notation for 3-(2-methylcyclohexyl)-2H-1,3-benzothiazin-3-ium?
The canonical SMILES for 3-(2-methylcyclohexyl)-2H-1,3-benzothiazin-3-ium is CC1CCCCC1[N+]1=Cc2ccccc2SC1.
What is the InChIKey of 3-(2-methylcyclohexyl)-2H-1,3-benzothiazin-3-ium?
The InChIKey is VBIUYCRNYIGRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20NS/c1-12-6-2-4-8-14(12)16-10-13-7-3-5-9-15(13)17-11-16/h3,5,7,9-10,12,14H,2,4,6,8,11H2,1H3/q+1.
What are the key properties of 3-(2-methylcyclohexyl)-2H-1,3-benzothiazin-3-ium?
3-(2-methylcyclohexyl)-2H-1,3-benzothiazin-3-ium has a molecular weight of 246.40 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylcyclohexyl)-2H-1,3-benzothiazin-3-ium is sourced from PubChem (CID 20783854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).