6-bromo-1H-3,1-benzothiazine-2,4-dithione

C8H4BrNS3 — CID 5472017

IUPAC6-bromo-1H-3,1-benzothiazine-2,4-dithione
SMILESS=c1[nH]c2ccc(Br)cc2c(=S)s1
InChIInChI=1S/C8H4BrNS3/c9-4-1-2-6-5(3-4)7(11)13-8(12)10-6/h1-3H,(H,10,12)
InChIKeyRVXQTHWTKITLDI-UHFFFAOYSA-N
MW290.23 g/mol
LogP4.45
Rot. Bonds

About 6-bromo-1H-3,1-benzothiazine-2,4-dithione

6-bromo-1H-3,1-benzothiazine-2,4-dithione (PubChem CID 5472017) has the molecular formula C8H4BrNS3 and a molecular weight of 290.23 g/mol. Its IUPAC name is 6-bromo-1H-3,1-benzothiazine-2,4-dithione.

Molecular Properties

Compound Name6-bromo-1H-3,1-benzothiazine-2,4-dithione
PubChem CID5472017
Molecular FormulaC8H4BrNS3
Molecular Weight290.23 g/mol
Exact Mass288.87
IUPAC Name6-bromo-1H-3,1-benzothiazine-2,4-dithione
SMILESS=c1[nH]c2ccc(Br)cc2c(=S)s1
InChIInChI=1S/C8H4BrNS3/c9-4-1-2-6-5(3-4)7(11)13-8(12)10-6/h1-3H,(H,10,12)
InChIKeyRVXQTHWTKITLDI-UHFFFAOYSA-N
XLogP4.45
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-bromo-1H-3,1-benzothiazine-2,4-dithione?
The IUPAC name of 6-bromo-1H-3,1-benzothiazine-2,4-dithione (CID 5472017) is 6-bromo-1H-3,1-benzothiazine-2,4-dithione.
What is the SMILES notation for 6-bromo-1H-3,1-benzothiazine-2,4-dithione?
The canonical SMILES for 6-bromo-1H-3,1-benzothiazine-2,4-dithione is S=c1[nH]c2ccc(Br)cc2c(=S)s1.
What is the InChIKey of 6-bromo-1H-3,1-benzothiazine-2,4-dithione?
The InChIKey is RVXQTHWTKITLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrNS3/c9-4-1-2-6-5(3-4)7(11)13-8(12)10-6/h1-3H,(H,10,12).
What are the key properties of 6-bromo-1H-3,1-benzothiazine-2,4-dithione?
6-bromo-1H-3,1-benzothiazine-2,4-dithione has a molecular weight of 290.23 g/mol, XLogP of 4.45, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1H-3,1-benzothiazine-2,4-dithione is sourced from PubChem (CID 5472017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).