1,3-benzothiazole;ethane-1,2-diol

C9H11NO2S — CID 158729735

IUPAC1,3-benzothiazole;ethane-1,2-diol
SMILESOCCO.c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.C2H6O2/c1-2-4-7-6(3-1)8-5-9-7;3-1-2-4/h1-5H;3-4H,1-2H2
InChIKeyIKYFIFKLCOZXAQ-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.27
Rot. Bonds1

About 1,3-benzothiazole;ethane-1,2-diol

1,3-benzothiazole;ethane-1,2-diol (PubChem CID 158729735) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 1,3-benzothiazole;ethane-1,2-diol.

Molecular Properties

Compound Name1,3-benzothiazole;ethane-1,2-diol
PubChem CID158729735
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name1,3-benzothiazole;ethane-1,2-diol
SMILESOCCO.c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.C2H6O2/c1-2-4-7-6(3-1)8-5-9-7;3-1-2-4/h1-5H;3-4H,1-2H2
InChIKeyIKYFIFKLCOZXAQ-UHFFFAOYSA-N
XLogP1.27
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzothiazole;2-sulfanylethanol
CID 175101345
octakis(1,3-benzothiazole);sulfane
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1,3-benzothiazole;trihydrochloride
CID 162189976
1,3-benzothiazole;zinc
CID 66588590
azane;1,3-benzothiazole
CID 68815700
calcium;1,3-benzothiazole;hydride
CID 174565212
1,3-benzothiazole;thiohydroxylamine
CID 174771488
1,3-benzothiazole;sulfuric acid
CID 174851582
CID 131664049
CID 131664049
1,3-benzothiazole;quinoxaline
CID 139508476
benzene;1,3-benzothiazole;cyclohexane
CID 158485406
1,3-benzothiazole;sulfurous acid;hydrate
CID 70542963

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;ethane-1,2-diol?
The IUPAC name of 1,3-benzothiazole;ethane-1,2-diol (CID 158729735) is 1,3-benzothiazole;ethane-1,2-diol.
What is the SMILES notation for 1,3-benzothiazole;ethane-1,2-diol?
The canonical SMILES for 1,3-benzothiazole;ethane-1,2-diol is OCCO.c1ccc2scnc2c1.
What is the InChIKey of 1,3-benzothiazole;ethane-1,2-diol?
The InChIKey is IKYFIFKLCOZXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS.C2H6O2/c1-2-4-7-6(3-1)8-5-9-7;3-1-2-4/h1-5H;3-4H,1-2H2.
What are the key properties of 1,3-benzothiazole;ethane-1,2-diol?
1,3-benzothiazole;ethane-1,2-diol has a molecular weight of 197.26 g/mol, XLogP of 1.27, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole;ethane-1,2-diol is sourced from PubChem (CID 158729735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).