2-ethenyl-1,3-benzothiazol-3-ium

C9H8NS+ — CID 59991217

IUPAC2-ethenyl-1,3-benzothiazol-3-ium
SMILESC=Cc1[nH+]c2ccccc2s1
InChIInChI=1S/C9H7NS/c1-2-9-10-7-5-3-4-6-8(7)11-9/h2-6H,1H2/p+1
InChIKeyBNNNAVQJVYKEHQ-UHFFFAOYSA-O
MW162.24 g/mol
LogP2.36
Rot. Bonds1

About 2-ethenyl-1,3-benzothiazol-3-ium

2-ethenyl-1,3-benzothiazol-3-ium (PubChem CID 59991217) has the molecular formula C9H8NS+ and a molecular weight of 162.24 g/mol. Its IUPAC name is 2-ethenyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name2-ethenyl-1,3-benzothiazol-3-ium
PubChem CID59991217
Molecular FormulaC9H8NS+
Molecular Weight162.24 g/mol
Exact Mass162.04
IUPAC Name2-ethenyl-1,3-benzothiazol-3-ium
SMILESC=Cc1[nH+]c2ccccc2s1
InChIInChI=1S/C9H7NS/c1-2-9-10-7-5-3-4-6-8(7)11-9/h2-6H,1H2/p+1
InChIKeyBNNNAVQJVYKEHQ-UHFFFAOYSA-O
XLogP2.36
TPSA14.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-ethylsulfanyl-1,3-benzothiazol-3-ium
CID 3477999
magnesium bis(2-(1,3-benzothiazol-3-ium-2-yl)phenolate)
CID 140661110
2-[6-(1,3-benzothiazol-3-ium-2-yl)hexyl]-1,3-benzothiazol-3-ium diperchlorate
CID 158784035
dibenzothiophene;formaldehyde
CID 20556925
2-(naphthalen-1-ylmethyl)-1,3-benzothiazol-3-ium chloride
CID 67789940
2-ethenyl-1,3-benzothiazole;hydroiodide
CID 173330780
benzene;ethene;styrene
CID 159006852
3-(1,3-benzothiazol-3-ium-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine chloride
CID 136505013
1,2-bis(ethenyl)benzene;ethene;naphthalene
CID 166536804
formaldehyde;molybdenum;styrene
CID 173281730
2-(ethenoxymethyl)-1-benzothiophene
CID 89458647
1,2-bis(ethenyl)benzene;platinum
CID 175428021

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-1,3-benzothiazol-3-ium?
The IUPAC name of 2-ethenyl-1,3-benzothiazol-3-ium (CID 59991217) is 2-ethenyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 2-ethenyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 2-ethenyl-1,3-benzothiazol-3-ium is C=Cc1[nH+]c2ccccc2s1.
What is the InChIKey of 2-ethenyl-1,3-benzothiazol-3-ium?
The InChIKey is BNNNAVQJVYKEHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H7NS/c1-2-9-10-7-5-3-4-6-8(7)11-9/h2-6H,1H2/p+1.
What are the key properties of 2-ethenyl-1,3-benzothiazol-3-ium?
2-ethenyl-1,3-benzothiazol-3-ium has a molecular weight of 162.24 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 59991217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).