4,5,6,7-tetrachloro-3H-1,3-benzothiazole-2-thione

C7HCl4NS2 — CID 166000217

IUPAC4,5,6,7-tetrachloro-3H-1,3-benzothiazole-2-thione
SMILESS=c1[nH]c2c(Cl)c(Cl)c(Cl)c(Cl)c2s1
InChIInChI=1S/C7HCl4NS2/c8-1-2(9)4(11)6-5(3(1)10)12-7(13)14-6/h(H,12,13)
InChIKeyWJOLXTPADNGIPG-UHFFFAOYSA-N
MW305.04 g/mol
LogP5.57
Rot. Bonds

About 4,5,6,7-tetrachloro-3H-1,3-benzothiazole-2-thione

4,5,6,7-tetrachloro-3H-1,3-benzothiazole-2-thione (PubChem CID 166000217) has the molecular formula C7HCl4NS2 and a molecular weight of 305.04 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-3H-1,3-benzothiazole-2-thione
PubChem CID166000217
Molecular FormulaC7HCl4NS2
Molecular Weight305.04 g/mol
Exact Mass302.83
IUPAC Name4,5,6,7-tetrachloro-3H-1,3-benzothiazole-2-thione
SMILESS=c1[nH]c2c(Cl)c(Cl)c(Cl)c(Cl)c2s1
InChIInChI=1S/C7HCl4NS2/c8-1-2(9)4(11)6-5(3(1)10)12-7(13)14-6/h(H,12,13)
InChIKeyWJOLXTPADNGIPG-UHFFFAOYSA-N
XLogP5.57
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.04
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-3H-1,3-benzothiazole-2-thione?
The IUPAC name of 4,5,6,7-tetrachloro-3H-1,3-benzothiazole-2-thione (CID 166000217) is 4,5,6,7-tetrachloro-3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for 4,5,6,7-tetrachloro-3H-1,3-benzothiazole-2-thione?
The canonical SMILES for 4,5,6,7-tetrachloro-3H-1,3-benzothiazole-2-thione is S=c1[nH]c2c(Cl)c(Cl)c(Cl)c(Cl)c2s1.
What is the InChIKey of 4,5,6,7-tetrachloro-3H-1,3-benzothiazole-2-thione?
The InChIKey is WJOLXTPADNGIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HCl4NS2/c8-1-2(9)4(11)6-5(3(1)10)12-7(13)14-6/h(H,12,13).
What are the key properties of 4,5,6,7-tetrachloro-3H-1,3-benzothiazole-2-thione?
4,5,6,7-tetrachloro-3H-1,3-benzothiazole-2-thione has a molecular weight of 305.04 g/mol, XLogP of 5.57, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 166000217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).