4,6-dichloro-3H-1,3-benzothiazole-2-thione

C7H3Cl2NS2 — CID 2743532

IUPAC4,6-dichloro-3H-1,3-benzothiazole-2-thione
SMILESS=c1[nH]c2c(Cl)cc(Cl)cc2s1
InChIInChI=1S/C7H3Cl2NS2/c8-3-1-4(9)6-5(2-3)12-7(11)10-6/h1-2H,(H,10,11)
InChIKeyHQTGCWTXGMCPKZ-UHFFFAOYSA-N
MW236.15 g/mol
LogP4.27
Rot. Bonds

About 4,6-dichloro-3H-1,3-benzothiazole-2-thione

4,6-dichloro-3H-1,3-benzothiazole-2-thione (PubChem CID 2743532) has the molecular formula C7H3Cl2NS2 and a molecular weight of 236.15 g/mol. Its IUPAC name is 4,6-dichloro-3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name4,6-dichloro-3H-1,3-benzothiazole-2-thione
PubChem CID2743532
Molecular FormulaC7H3Cl2NS2
Molecular Weight236.15 g/mol
Exact Mass234.91
IUPAC Name4,6-dichloro-3H-1,3-benzothiazole-2-thione
SMILESS=c1[nH]c2c(Cl)cc(Cl)cc2s1
InChIInChI=1S/C7H3Cl2NS2/c8-3-1-4(9)6-5(2-3)12-7(11)10-6/h1-2H,(H,10,11)
InChIKeyHQTGCWTXGMCPKZ-UHFFFAOYSA-N
XLogP4.27
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-3H-1,3-benzothiazole-2-thione?
The IUPAC name of 4,6-dichloro-3H-1,3-benzothiazole-2-thione (CID 2743532) is 4,6-dichloro-3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for 4,6-dichloro-3H-1,3-benzothiazole-2-thione?
The canonical SMILES for 4,6-dichloro-3H-1,3-benzothiazole-2-thione is S=c1[nH]c2c(Cl)cc(Cl)cc2s1.
What is the InChIKey of 4,6-dichloro-3H-1,3-benzothiazole-2-thione?
The InChIKey is HQTGCWTXGMCPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl2NS2/c8-3-1-4(9)6-5(2-3)12-7(11)10-6/h1-2H,(H,10,11).
What are the key properties of 4,6-dichloro-3H-1,3-benzothiazole-2-thione?
4,6-dichloro-3H-1,3-benzothiazole-2-thione has a molecular weight of 236.15 g/mol, XLogP of 4.27, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 2743532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).