6-hydroxy-2,3-dihydro-1,3-benzothiazole-2-carbonitrile

C8H6N2OS — CID 90193139

IUPAC6-hydroxy-2,3-dihydro-1,3-benzothiazole-2-carbonitrile
SMILESN#CC1Nc2ccc(O)cc2S1
InChIInChI=1S/C8H6N2OS/c9-4-8-10-6-2-1-5(11)3-7(6)12-8/h1-3,8,10-11H
InChIKeyLLHCITSUGOBVTR-UHFFFAOYSA-N
MW178.22 g/mol
LogP1.76
Rot. Bonds

About 6-hydroxy-2,3-dihydro-1,3-benzothiazole-2-carbonitrile

6-hydroxy-2,3-dihydro-1,3-benzothiazole-2-carbonitrile (PubChem CID 90193139) has the molecular formula C8H6N2OS and a molecular weight of 178.22 g/mol. Its IUPAC name is 6-hydroxy-2,3-dihydro-1,3-benzothiazole-2-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-2,3-dihydro-1,3-benzothiazole-2-carbonitrile
PubChem CID90193139
Molecular FormulaC8H6N2OS
Molecular Weight178.22 g/mol
Exact Mass178.02
IUPAC Name6-hydroxy-2,3-dihydro-1,3-benzothiazole-2-carbonitrile
SMILESN#CC1Nc2ccc(O)cc2S1
InChIInChI=1S/C8H6N2OS/c9-4-8-10-6-2-1-5(11)3-7(6)12-8/h1-3,8,10-11H
InChIKeyLLHCITSUGOBVTR-UHFFFAOYSA-N
XLogP1.76
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.22
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2,3-dihydro-1,3-benzothiazole-2-carbonitrile?
The IUPAC name of 6-hydroxy-2,3-dihydro-1,3-benzothiazole-2-carbonitrile (CID 90193139) is 6-hydroxy-2,3-dihydro-1,3-benzothiazole-2-carbonitrile.
What is the SMILES notation for 6-hydroxy-2,3-dihydro-1,3-benzothiazole-2-carbonitrile?
The canonical SMILES for 6-hydroxy-2,3-dihydro-1,3-benzothiazole-2-carbonitrile is N#CC1Nc2ccc(O)cc2S1.
What is the InChIKey of 6-hydroxy-2,3-dihydro-1,3-benzothiazole-2-carbonitrile?
The InChIKey is LLHCITSUGOBVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2OS/c9-4-8-10-6-2-1-5(11)3-7(6)12-8/h1-3,8,10-11H.
What are the key properties of 6-hydroxy-2,3-dihydro-1,3-benzothiazole-2-carbonitrile?
6-hydroxy-2,3-dihydro-1,3-benzothiazole-2-carbonitrile has a molecular weight of 178.22 g/mol, XLogP of 1.76, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2,3-dihydro-1,3-benzothiazole-2-carbonitrile is sourced from PubChem (CID 90193139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).