1,2-benzothiazole-6-carbonitrile

C8H4N2S — CID 69163321

IUPAC1,2-benzothiazole-6-carbonitrile
SMILESN#Cc1ccc2cnsc2c1
InChIInChI=1S/C8H4N2S/c9-4-6-1-2-7-5-10-11-8(7)3-6/h1-3,5H
InChIKeyKLMZXHHKGFVVAV-UHFFFAOYSA-N
MW160.20 g/mol
LogP2.17
Rot. Bonds

About 1,2-benzothiazole-6-carbonitrile

1,2-benzothiazole-6-carbonitrile (PubChem CID 69163321) has the molecular formula C8H4N2S and a molecular weight of 160.20 g/mol. Its IUPAC name is 1,2-benzothiazole-6-carbonitrile.

Molecular Properties

Compound Name1,2-benzothiazole-6-carbonitrile
PubChem CID69163321
Molecular FormulaC8H4N2S
Molecular Weight160.20 g/mol
Exact Mass160.01
IUPAC Name1,2-benzothiazole-6-carbonitrile
SMILESN#Cc1ccc2cnsc2c1
InChIInChI=1S/C8H4N2S/c9-4-6-1-2-7-5-10-11-8(7)3-6/h1-3,5H
InChIKeyKLMZXHHKGFVVAV-UHFFFAOYSA-N
XLogP2.17
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.20
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2-benzothiazole-6-carbonitrile?
The IUPAC name of 1,2-benzothiazole-6-carbonitrile (CID 69163321) is 1,2-benzothiazole-6-carbonitrile.
What is the SMILES notation for 1,2-benzothiazole-6-carbonitrile?
The canonical SMILES for 1,2-benzothiazole-6-carbonitrile is N#Cc1ccc2cnsc2c1.
What is the InChIKey of 1,2-benzothiazole-6-carbonitrile?
The InChIKey is KLMZXHHKGFVVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2S/c9-4-6-1-2-7-5-10-11-8(7)3-6/h1-3,5H.
What are the key properties of 1,2-benzothiazole-6-carbonitrile?
1,2-benzothiazole-6-carbonitrile has a molecular weight of 160.20 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzothiazole-6-carbonitrile is sourced from PubChem (CID 69163321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).