octakis(1,3-benzothiazole);sulfane

C56H48N8S12 — CID 173324926

IUPACoctakis(1,3-benzothiazole);sulfane
SMILESS.S.S.S.c1ccc2scnc2c1.c1ccc2scnc2c1.c1ccc2scnc2c1.c1ccc2scnc2c1.c1ccc2scnc2c1.c1ccc2scnc2c1.c1ccc2scnc2c1.c1ccc2scnc2c1
InChIInChI=1S/8C7H5NS.4H2S/c8*1-2-4-7-6(3-1)8-5-9-7;;;;/h8*1-5H;4*1H2
InChIKeyXOIUSFOCLULYDD-UHFFFAOYSA-N
MW1217.86 g/mol
LogP18.82
Rot. Bonds

About octakis(1,3-benzothiazole);sulfane

octakis(1,3-benzothiazole);sulfane (PubChem CID 173324926) has the molecular formula C56H48N8S12 and a molecular weight of 1217.86 g/mol. Its IUPAC name is octakis(1,3-benzothiazole);sulfane.

Molecular Properties

Compound Nameoctakis(1,3-benzothiazole);sulfane
PubChem CID173324926
Molecular FormulaC56H48N8S12
Molecular Weight1217.86 g/mol
Exact Mass1216.07
IUPAC Nameoctakis(1,3-benzothiazole);sulfane
SMILESS.S.S.S.c1ccc2scnc2c1.c1ccc2scnc2c1.c1ccc2scnc2c1.c1ccc2scnc2c1.c1ccc2scnc2c1.c1ccc2scnc2c1.c1ccc2scnc2c1.c1ccc2scnc2c1
InChIInChI=1S/8C7H5NS.4H2S/c8*1-2-4-7-6(3-1)8-5-9-7;;;;/h8*1-5H;4*1H2
InChIKeyXOIUSFOCLULYDD-UHFFFAOYSA-N
XLogP18.82
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001217.86
LogP ≤ 518.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Related Compounds

1,3-benzothiazole;trihydrochloride
CID 162189976
azane;1,3-benzothiazole
CID 68815700
1,3-benzothiazole;zinc
CID 66588590
calcium;1,3-benzothiazole;hydride
CID 174565212
1,3-benzothiazole;thiohydroxylamine
CID 174771488
1,3-benzothiazole;quinoxaline
CID 139508476
benzene;1,3-benzothiazole;cyclohexane
CID 158485406
1,3-benzothiazole;ethane-1,2-diol
CID 158729735
1,3-benzothiazole;formamide
CID 160548939
CID 131664049
CID 131664049
1,3-benzothiazole;sulfuric acid
CID 174851582
1,3-benzothiazole;isothiocyanic acid
CID 175251975

Frequently Asked Questions

What is the IUPAC name of octakis(1,3-benzothiazole);sulfane?
The IUPAC name of octakis(1,3-benzothiazole);sulfane (CID 173324926) is octakis(1,3-benzothiazole);sulfane.
What is the SMILES notation for octakis(1,3-benzothiazole);sulfane?
The canonical SMILES for octakis(1,3-benzothiazole);sulfane is S.S.S.S.c1ccc2scnc2c1.c1ccc2scnc2c1.c1ccc2scnc2c1.c1ccc2scnc2c1.c1ccc2scnc2c1.c1ccc2scnc2c1.c1ccc2scnc2c1.c1ccc2scnc2c1.
What is the InChIKey of octakis(1,3-benzothiazole);sulfane?
The InChIKey is XOIUSFOCLULYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/8C7H5NS.4H2S/c8*1-2-4-7-6(3-1)8-5-9-7;;;;/h8*1-5H;4*1H2.
What are the key properties of octakis(1,3-benzothiazole);sulfane?
octakis(1,3-benzothiazole);sulfane has a molecular weight of 1217.86 g/mol, XLogP of 18.82, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(1,3-benzothiazole);sulfane is sourced from PubChem (CID 173324926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).