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

C15H18NOS+ — CID 20783853

IUPAC3-(2-methylcyclohexyl)-1,3-benzothiazin-3-ium-2-one
SMILESCC1CCCCC1[n+]1cc2ccccc2sc1=O
InChIInChI=1S/C15H18NOS/c1-11-6-2-4-8-13(11)16-10-12-7-3-5-9-14(12)18-15(16)17/h3,5,7,9-11,13H,2,4,6,8H2,1H3/q+1
InChIKeyGSLYDXIJQWSNEL-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.30
Rot. Bonds1

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

3-(2-methylcyclohexyl)-1,3-benzothiazin-3-ium-2-one (PubChem CID 20783853) has the molecular formula C15H18NOS+ and a molecular weight of 260.38 g/mol. Its IUPAC name is 3-(2-methylcyclohexyl)-1,3-benzothiazin-3-ium-2-one.

Molecular Properties

Compound Name3-(2-methylcyclohexyl)-1,3-benzothiazin-3-ium-2-one
PubChem CID20783853
Molecular FormulaC15H18NOS+
Molecular Weight260.38 g/mol
Exact Mass260.11
IUPAC Name3-(2-methylcyclohexyl)-1,3-benzothiazin-3-ium-2-one
SMILESCC1CCCCC1[n+]1cc2ccccc2sc1=O
InChIInChI=1S/C15H18NOS/c1-11-6-2-4-8-13(11)16-10-12-7-3-5-9-14(12)18-15(16)17/h3,5,7,9-11,13H,2,4,6,8H2,1H3/q+1
InChIKeyGSLYDXIJQWSNEL-UHFFFAOYSA-N
XLogP3.30
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2-methylcyclohexyl)-1,3-benzothiazin-3-ium-2-one?
The IUPAC name of 3-(2-methylcyclohexyl)-1,3-benzothiazin-3-ium-2-one (CID 20783853) is 3-(2-methylcyclohexyl)-1,3-benzothiazin-3-ium-2-one.
What is the SMILES notation for 3-(2-methylcyclohexyl)-1,3-benzothiazin-3-ium-2-one?
The canonical SMILES for 3-(2-methylcyclohexyl)-1,3-benzothiazin-3-ium-2-one is CC1CCCCC1[n+]1cc2ccccc2sc1=O.
What is the InChIKey of 3-(2-methylcyclohexyl)-1,3-benzothiazin-3-ium-2-one?
The InChIKey is GSLYDXIJQWSNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18NOS/c1-11-6-2-4-8-13(11)16-10-12-7-3-5-9-14(12)18-15(16)17/h3,5,7,9-11,13H,2,4,6,8H2,1H3/q+1.
What are the key properties of 3-(2-methylcyclohexyl)-1,3-benzothiazin-3-ium-2-one?
3-(2-methylcyclohexyl)-1,3-benzothiazin-3-ium-2-one has a molecular weight of 260.38 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylcyclohexyl)-1,3-benzothiazin-3-ium-2-one is sourced from PubChem (CID 20783853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).