2,3,4,5-tetrahydro-1,3-benzothiazole-2-carbonitrile

C8H8N2S — CID 156850903

IUPAC2,3,4,5-tetrahydro-1,3-benzothiazole-2-carbonitrile
SMILESN#CC1NC2=C(C=CCC2)S1
InChIInChI=1S/C8H8N2S/c9-5-8-10-6-3-1-2-4-7(6)11-8/h2,4,8,10H,1,3H2
InChIKeyJCXBOCABHZMREE-UHFFFAOYSA-N
MW164.23 g/mol
LogP1.73
Rot. Bonds

About 2,3,4,5-tetrahydro-1,3-benzothiazole-2-carbonitrile

2,3,4,5-tetrahydro-1,3-benzothiazole-2-carbonitrile (PubChem CID 156850903) has the molecular formula C8H8N2S and a molecular weight of 164.23 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1,3-benzothiazole-2-carbonitrile.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1,3-benzothiazole-2-carbonitrile
PubChem CID156850903
Molecular FormulaC8H8N2S
Molecular Weight164.23 g/mol
Exact Mass164.04
IUPAC Name2,3,4,5-tetrahydro-1,3-benzothiazole-2-carbonitrile
SMILESN#CC1NC2=C(C=CCC2)S1
InChIInChI=1S/C8H8N2S/c9-5-8-10-6-3-1-2-4-7(6)11-8/h2,4,8,10H,1,3H2
InChIKeyJCXBOCABHZMREE-UHFFFAOYSA-N
XLogP1.73
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydro-1,3-benzothiazole-2-carbonitrile?
The IUPAC name of 2,3,4,5-tetrahydro-1,3-benzothiazole-2-carbonitrile (CID 156850903) is 2,3,4,5-tetrahydro-1,3-benzothiazole-2-carbonitrile.
What is the SMILES notation for 2,3,4,5-tetrahydro-1,3-benzothiazole-2-carbonitrile?
The canonical SMILES for 2,3,4,5-tetrahydro-1,3-benzothiazole-2-carbonitrile is N#CC1NC2=C(C=CCC2)S1.
What is the InChIKey of 2,3,4,5-tetrahydro-1,3-benzothiazole-2-carbonitrile?
The InChIKey is JCXBOCABHZMREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2S/c9-5-8-10-6-3-1-2-4-7(6)11-8/h2,4,8,10H,1,3H2.
What are the key properties of 2,3,4,5-tetrahydro-1,3-benzothiazole-2-carbonitrile?
2,3,4,5-tetrahydro-1,3-benzothiazole-2-carbonitrile has a molecular weight of 164.23 g/mol, XLogP of 1.73, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1,3-benzothiazole-2-carbonitrile is sourced from PubChem (CID 156850903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).