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

C14H16NOS+ — CID 20783596

IUPAC3-cyclohexyl-1,3-benzothiazin-3-ium-2-one
SMILESO=c1sc2ccccc2c[n+]1C1CCCCC1
InChIInChI=1S/C14H16NOS/c16-14-15(12-7-2-1-3-8-12)10-11-6-4-5-9-13(11)17-14/h4-6,9-10,12H,1-3,7-8H2/q+1
InChIKeyZJXHUMBCMQFMSM-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.05
Rot. Bonds1

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

3-cyclohexyl-1,3-benzothiazin-3-ium-2-one (PubChem CID 20783596) has the molecular formula C14H16NOS+ and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-cyclohexyl-1,3-benzothiazin-3-ium-2-one.

Molecular Properties

Compound Name3-cyclohexyl-1,3-benzothiazin-3-ium-2-one
PubChem CID20783596
Molecular FormulaC14H16NOS+
Molecular Weight246.35 g/mol
Exact Mass246.09
IUPAC Name3-cyclohexyl-1,3-benzothiazin-3-ium-2-one
SMILESO=c1sc2ccccc2c[n+]1C1CCCCC1
InChIInChI=1S/C14H16NOS/c16-14-15(12-7-2-1-3-8-12)10-11-6-4-5-9-13(11)17-14/h4-6,9-10,12H,1-3,7-8H2/q+1
InChIKeyZJXHUMBCMQFMSM-UHFFFAOYSA-N
XLogP3.05
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.05
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-cyclohexyl-1,3-benzothiazin-3-ium-2-one?
The IUPAC name of 3-cyclohexyl-1,3-benzothiazin-3-ium-2-one (CID 20783596) is 3-cyclohexyl-1,3-benzothiazin-3-ium-2-one.
What is the SMILES notation for 3-cyclohexyl-1,3-benzothiazin-3-ium-2-one?
The canonical SMILES for 3-cyclohexyl-1,3-benzothiazin-3-ium-2-one is O=c1sc2ccccc2c[n+]1C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-1,3-benzothiazin-3-ium-2-one?
The InChIKey is ZJXHUMBCMQFMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16NOS/c16-14-15(12-7-2-1-3-8-12)10-11-6-4-5-9-13(11)17-14/h4-6,9-10,12H,1-3,7-8H2/q+1.
What are the key properties of 3-cyclohexyl-1,3-benzothiazin-3-ium-2-one?
3-cyclohexyl-1,3-benzothiazin-3-ium-2-one has a molecular weight of 246.35 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1,3-benzothiazin-3-ium-2-one is sourced from PubChem (CID 20783596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).