3-ethyl-2-methyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazol-3-ium

C14H18NS+ — CID 793046

IUPAC3-ethyl-2-methyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazol-3-ium
SMILESCC[n+]1c(C)sc2c3c(ccc21)CCCC3
InChIInChI=1S/C14H18NS/c1-3-15-10(2)16-14-12-7-5-4-6-11(12)8-9-13(14)15/h8-9H,3-7H2,1-2H3/q+1
InChIKeyXNOCVKPCMHOZGW-UHFFFAOYSA-N
MW232.37 g/mol
LogP3.40
Rot. Bonds1

About 3-ethyl-2-methyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazol-3-ium

3-ethyl-2-methyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazol-3-ium (PubChem CID 793046) has the molecular formula C14H18NS+ and a molecular weight of 232.37 g/mol. Its IUPAC name is 3-ethyl-2-methyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazol-3-ium.

Molecular Properties

Compound Name3-ethyl-2-methyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazol-3-ium
PubChem CID793046
Molecular FormulaC14H18NS+
Molecular Weight232.37 g/mol
Exact Mass232.12
IUPAC Name3-ethyl-2-methyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazol-3-ium
SMILESCC[n+]1c(C)sc2c3c(ccc21)CCCC3
InChIInChI=1S/C14H18NS/c1-3-15-10(2)16-14-12-7-5-4-6-11(12)8-9-13(14)15/h8-9H,3-7H2,1-2H3/q+1
InChIKeyXNOCVKPCMHOZGW-UHFFFAOYSA-N
XLogP3.40
TPSA3.88 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 ≤ 53.40
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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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazol-3-ium?
The IUPAC name of 3-ethyl-2-methyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazol-3-ium (CID 793046) is 3-ethyl-2-methyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazol-3-ium.
What is the SMILES notation for 3-ethyl-2-methyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazol-3-ium?
The canonical SMILES for 3-ethyl-2-methyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazol-3-ium is CC[n+]1c(C)sc2c3c(ccc21)CCCC3.
What is the InChIKey of 3-ethyl-2-methyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazol-3-ium?
The InChIKey is XNOCVKPCMHOZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18NS/c1-3-15-10(2)16-14-12-7-5-4-6-11(12)8-9-13(14)15/h8-9H,3-7H2,1-2H3/q+1.
What are the key properties of 3-ethyl-2-methyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazol-3-ium?
3-ethyl-2-methyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazol-3-ium has a molecular weight of 232.37 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazol-3-ium is sourced from PubChem (CID 793046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).