6-chloro-4H-1,4-benzothiazine-3-thione

C8H6ClNS2 — CID 11424466

IUPAC6-chloro-4H-1,4-benzothiazine-3-thione
SMILESS=C1CSc2ccc(Cl)cc2N1
InChIInChI=1S/C8H6ClNS2/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4H2,(H,10,11)
InChIKeyPDUWOKBEOQKNPI-UHFFFAOYSA-N
MW215.73 g/mol
LogP3.18
Rot. Bonds

About 6-chloro-4H-1,4-benzothiazine-3-thione

6-chloro-4H-1,4-benzothiazine-3-thione (PubChem CID 11424466) has the molecular formula C8H6ClNS2 and a molecular weight of 215.73 g/mol. Its IUPAC name is 6-chloro-4H-1,4-benzothiazine-3-thione.

Molecular Properties

Compound Name6-chloro-4H-1,4-benzothiazine-3-thione
PubChem CID11424466
Molecular FormulaC8H6ClNS2
Molecular Weight215.73 g/mol
Exact Mass214.96
IUPAC Name6-chloro-4H-1,4-benzothiazine-3-thione
SMILESS=C1CSc2ccc(Cl)cc2N1
InChIInChI=1S/C8H6ClNS2/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4H2,(H,10,11)
InChIKeyPDUWOKBEOQKNPI-UHFFFAOYSA-N
XLogP3.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.73
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Chloro-2-mercaptobenzothiazole
CID 2723842
2-Chlorophenothiazine
CID 7088
2H-1,4-Benzothiazine-3(4H)-thione
CID 773981
6-Chloro-1lambda~6~,4-benzothiazine-1,1,3(2H,4H)-trione
CID 22164056
4-Chlorophenothiazine
CID 4521520
7-chloro-2,3-dihydro-1,5-benzothiazepine-4(5H)-thione
CID 2767694
8-chloro-10,10a-dihydro-4aH-phenothiazine
CID 168284785
6-chloro-3,4-dihydro-2H-1,4-benzothiazine
CID 7131981
8-Chloro-7-fluoro-3,4-dihydro-2H-benzo[b][1,4]thiazine
CID 19861727
6-chloro-2H-benzo[b][1,4]thiazin-3(4H)-one
CID 11446968
2,7-dichloro-10H-phenothiazine
CID 23424069
2,8-Dichlorophenothiazine
CID 86185921

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4H-1,4-benzothiazine-3-thione?
The IUPAC name of 6-chloro-4H-1,4-benzothiazine-3-thione (CID 11424466) is 6-chloro-4H-1,4-benzothiazine-3-thione.
What is the SMILES notation for 6-chloro-4H-1,4-benzothiazine-3-thione?
The canonical SMILES for 6-chloro-4H-1,4-benzothiazine-3-thione is S=C1CSc2ccc(Cl)cc2N1.
What is the InChIKey of 6-chloro-4H-1,4-benzothiazine-3-thione?
The InChIKey is PDUWOKBEOQKNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNS2/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4H2,(H,10,11).
What are the key properties of 6-chloro-4H-1,4-benzothiazine-3-thione?
6-chloro-4H-1,4-benzothiazine-3-thione has a molecular weight of 215.73 g/mol, XLogP of 3.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4H-1,4-benzothiazine-3-thione is sourced from PubChem (CID 11424466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).