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

C15H18NOS+ — CID 20783616

IUPAC3-(cyclohexylmethyl)-1,3-benzothiazin-3-ium-2-one
SMILESO=c1sc2ccccc2c[n+]1CC1CCCCC1
InChIInChI=1S/C15H18NOS/c17-15-16(10-12-6-2-1-3-7-12)11-13-8-4-5-9-14(13)18-15/h4-5,8-9,11-12H,1-3,6-7,10H2/q+1
InChIKeyVSOMCAOMPBSPPL-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.13
Rot. Bonds2

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

3-(cyclohexylmethyl)-1,3-benzothiazin-3-ium-2-one (PubChem CID 20783616) has the molecular formula C15H18NOS+ and a molecular weight of 260.38 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-1,3-benzothiazin-3-ium-2-one.

Molecular Properties

Compound Name3-(cyclohexylmethyl)-1,3-benzothiazin-3-ium-2-one
PubChem CID20783616
Molecular FormulaC15H18NOS+
Molecular Weight260.38 g/mol
Exact Mass260.11
IUPAC Name3-(cyclohexylmethyl)-1,3-benzothiazin-3-ium-2-one
SMILESO=c1sc2ccccc2c[n+]1CC1CCCCC1
InChIInChI=1S/C15H18NOS/c17-15-16(10-12-6-2-1-3-7-12)11-13-8-4-5-9-14(13)18-15/h4-5,8-9,11-12H,1-3,6-7,10H2/q+1
InChIKeyVSOMCAOMPBSPPL-UHFFFAOYSA-N
XLogP3.13
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.13
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-(cyclohexylmethyl)-1,3-benzothiazin-3-ium-2-one?
The IUPAC name of 3-(cyclohexylmethyl)-1,3-benzothiazin-3-ium-2-one (CID 20783616) is 3-(cyclohexylmethyl)-1,3-benzothiazin-3-ium-2-one.
What is the SMILES notation for 3-(cyclohexylmethyl)-1,3-benzothiazin-3-ium-2-one?
The canonical SMILES for 3-(cyclohexylmethyl)-1,3-benzothiazin-3-ium-2-one is O=c1sc2ccccc2c[n+]1CC1CCCCC1.
What is the InChIKey of 3-(cyclohexylmethyl)-1,3-benzothiazin-3-ium-2-one?
The InChIKey is VSOMCAOMPBSPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18NOS/c17-15-16(10-12-6-2-1-3-7-12)11-13-8-4-5-9-14(13)18-15/h4-5,8-9,11-12H,1-3,6-7,10H2/q+1.
What are the key properties of 3-(cyclohexylmethyl)-1,3-benzothiazin-3-ium-2-one?
3-(cyclohexylmethyl)-1,3-benzothiazin-3-ium-2-one has a molecular weight of 260.38 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethyl)-1,3-benzothiazin-3-ium-2-one is sourced from PubChem (CID 20783616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).