2-[(4-chlorophenyl)disulfanyl]-1,3-benzothiazole

C13H8ClNS3 — CID 10828721

IUPAC2-[(4-chlorophenyl)disulfanyl]-1,3-benzothiazole
SMILESClc1ccc(SSc2nc3ccccc3s2)cc1
InChIInChI=1S/C13H8ClNS3/c14-9-5-7-10(8-6-9)17-18-13-15-11-3-1-2-4-12(11)16-13/h1-8H
InChIKeyJYSWAWXDFCYAMR-UHFFFAOYSA-N
MW309.87 g/mol
LogP5.75
Rot. Bonds3

About 2-[(4-chlorophenyl)disulfanyl]-1,3-benzothiazole

2-[(4-chlorophenyl)disulfanyl]-1,3-benzothiazole (PubChem CID 10828721) has the molecular formula C13H8ClNS3 and a molecular weight of 309.87 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)disulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)disulfanyl]-1,3-benzothiazole
PubChem CID10828721
Molecular FormulaC13H8ClNS3
Molecular Weight309.87 g/mol
Exact Mass308.95
IUPAC Name2-[(4-chlorophenyl)disulfanyl]-1,3-benzothiazole
SMILESClc1ccc(SSc2nc3ccccc3s2)cc1
InChIInChI=1S/C13H8ClNS3/c14-9-5-7-10(8-6-9)17-18-13-15-11-3-1-2-4-12(11)16-13/h1-8H
InChIKeyJYSWAWXDFCYAMR-UHFFFAOYSA-N
XLogP5.75
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.87
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Accelerator DM
CID 8447
2-(Thiocyanomethylthio)benzothiazole
CID 30692
Sodium 2-mercaptobenzothiazole
CID 3714831
2-(Methylthio)benzothiazole
CID 11989
2-Methylbenzothiazole
CID 8446
Zinc mercaptobenzothiazole
CID 9071
5-Chloro-2-benzothiazolamine
CID 30120
2-Chlorobenzothiazole
CID 11987
5-Chloro-2-methylbenzothiazole
CID 13873
Potassium 2-mercaptobenzothiazole
CID 23679264
2-(4'-Chlorophenyl)benzothiazole
CID 95752
2-(Ethyldisulfanyl)-1,3-benzothiazole
CID 21292518

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)disulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[(4-chlorophenyl)disulfanyl]-1,3-benzothiazole (CID 10828721) is 2-[(4-chlorophenyl)disulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(4-chlorophenyl)disulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(4-chlorophenyl)disulfanyl]-1,3-benzothiazole is Clc1ccc(SSc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)disulfanyl]-1,3-benzothiazole?
The InChIKey is JYSWAWXDFCYAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNS3/c14-9-5-7-10(8-6-9)17-18-13-15-11-3-1-2-4-12(11)16-13/h1-8H.
What are the key properties of 2-[(4-chlorophenyl)disulfanyl]-1,3-benzothiazole?
2-[(4-chlorophenyl)disulfanyl]-1,3-benzothiazole has a molecular weight of 309.87 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)disulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 10828721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).