(2-cyano-1,3-benzothiazol-6-yl) thiohypochlorite

C8H3ClN2S2 — CID 137458160

IUPAC(2-cyano-1,3-benzothiazol-6-yl) thiohypochlorite
SMILESN#Cc1nc2ccc(SCl)cc2s1
InChIInChI=1S/C8H3ClN2S2/c9-13-5-1-2-6-7(3-5)12-8(4-10)11-6/h1-3H
InChIKeyAERGYZPUGPLMOX-UHFFFAOYSA-N
MW226.71 g/mol
LogP3.41
Rot. Bonds1

About (2-cyano-1,3-benzothiazol-6-yl) thiohypochlorite

(2-cyano-1,3-benzothiazol-6-yl) thiohypochlorite (PubChem CID 137458160) has the molecular formula C8H3ClN2S2 and a molecular weight of 226.71 g/mol. Its IUPAC name is (2-cyano-1,3-benzothiazol-6-yl) thiohypochlorite.

Molecular Properties

Compound Name(2-cyano-1,3-benzothiazol-6-yl) thiohypochlorite
PubChem CID137458160
Molecular FormulaC8H3ClN2S2
Molecular Weight226.71 g/mol
Exact Mass225.94
IUPAC Name(2-cyano-1,3-benzothiazol-6-yl) thiohypochlorite
SMILESN#Cc1nc2ccc(SCl)cc2s1
InChIInChI=1S/C8H3ClN2S2/c9-13-5-1-2-6-7(3-5)12-8(4-10)11-6/h1-3H
InChIKeyAERGYZPUGPLMOX-UHFFFAOYSA-N
XLogP3.41
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.71
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-cyano-1,3-benzothiazol-6-yl) thiohypochlorite?
The IUPAC name of (2-cyano-1,3-benzothiazol-6-yl) thiohypochlorite (CID 137458160) is (2-cyano-1,3-benzothiazol-6-yl) thiohypochlorite.
What is the SMILES notation for (2-cyano-1,3-benzothiazol-6-yl) thiohypochlorite?
The canonical SMILES for (2-cyano-1,3-benzothiazol-6-yl) thiohypochlorite is N#Cc1nc2ccc(SCl)cc2s1.
What is the InChIKey of (2-cyano-1,3-benzothiazol-6-yl) thiohypochlorite?
The InChIKey is AERGYZPUGPLMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClN2S2/c9-13-5-1-2-6-7(3-5)12-8(4-10)11-6/h1-3H.
What are the key properties of (2-cyano-1,3-benzothiazol-6-yl) thiohypochlorite?
(2-cyano-1,3-benzothiazol-6-yl) thiohypochlorite has a molecular weight of 226.71 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-1,3-benzothiazol-6-yl) thiohypochlorite is sourced from PubChem (CID 137458160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).