1,3-benzothiazole;2-sulfanylethanol

C9H11NOS2 — CID 175101345

IUPAC1,3-benzothiazole;2-sulfanylethanol
SMILESOCCS.c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.C2H6OS/c1-2-4-7-6(3-1)8-5-9-7;3-1-2-4/h1-5H;3-4H,1-2H2
InChIKeyJJHXDNFIXJEGML-UHFFFAOYSA-N
MW213.33 g/mol
LogP2.20
Rot. Bonds1

About 1,3-benzothiazole;2-sulfanylethanol

1,3-benzothiazole;2-sulfanylethanol (PubChem CID 175101345) has the molecular formula C9H11NOS2 and a molecular weight of 213.33 g/mol. Its IUPAC name is 1,3-benzothiazole;2-sulfanylethanol.

Molecular Properties

Compound Name1,3-benzothiazole;2-sulfanylethanol
PubChem CID175101345
Molecular FormulaC9H11NOS2
Molecular Weight213.33 g/mol
Exact Mass213.03
IUPAC Name1,3-benzothiazole;2-sulfanylethanol
SMILESOCCS.c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.C2H6OS/c1-2-4-7-6(3-1)8-5-9-7;3-1-2-4/h1-5H;3-4H,1-2H2
InChIKeyJJHXDNFIXJEGML-UHFFFAOYSA-N
XLogP2.20
TPSA33.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.33
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,3-benzothiazole;ethane-1,2-diol
CID 158729735
1,3-benzothiazole;thiohydroxylamine
CID 174771488
octakis(1,3-benzothiazole);sulfane
CID 173324926
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;3-sulfanylpropane-1-sulfonic acid
CID 23448401
1,3-benzothiazole;propane-2-thiol
CID 175220020
1,3-benzothiazole;sulfuric acid
CID 174851582
CID 131664049
CID 131664049
sodium;1,3-benzothiazole;hydride;3-sulfanylpropane-1-sulfonic acid
CID 173160209

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;2-sulfanylethanol?
The IUPAC name of 1,3-benzothiazole;2-sulfanylethanol (CID 175101345) is 1,3-benzothiazole;2-sulfanylethanol.
What is the SMILES notation for 1,3-benzothiazole;2-sulfanylethanol?
The canonical SMILES for 1,3-benzothiazole;2-sulfanylethanol is OCCS.c1ccc2scnc2c1.
What is the InChIKey of 1,3-benzothiazole;2-sulfanylethanol?
The InChIKey is JJHXDNFIXJEGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS.C2H6OS/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;2-sulfanylethanol?
1,3-benzothiazole;2-sulfanylethanol has a molecular weight of 213.33 g/mol, XLogP of 2.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole;2-sulfanylethanol is sourced from PubChem (CID 175101345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).