2-(3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylsulfonylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole

C14H20N2O2S4 — CID 18731422

IUPAC2-(3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylsulfonylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole
SMILESO=S(=O)(SC1=NC2CCCCC2S1)C1=NC2CCCCC2S1
InChIInChI=1S/C14H20N2O2S4/c17-22(18,14-16-10-6-2-4-8-12(10)20-14)21-13-15-9-5-1-3-7-11(9)19-13/h9-12H,1-8H2
InChIKeyRYTISFQHGPSLGH-UHFFFAOYSA-N
MW376.59 g/mol
LogP3.88
Rot. Bonds

About 2-(3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylsulfonylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole

2-(3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylsulfonylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole (PubChem CID 18731422) has the molecular formula C14H20N2O2S4 and a molecular weight of 376.59 g/mol. Its IUPAC name is 2-(3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylsulfonylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylsulfonylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole
PubChem CID18731422
Molecular FormulaC14H20N2O2S4
Molecular Weight376.59 g/mol
Exact Mass376.04
IUPAC Name2-(3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylsulfonylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole
SMILESO=S(=O)(SC1=NC2CCCCC2S1)C1=NC2CCCCC2S1
InChIInChI=1S/C14H20N2O2S4/c17-22(18,14-16-10-6-2-4-8-12(10)20-14)21-13-15-9-5-1-3-7-11(9)19-13/h9-12H,1-8H2
InChIKeyRYTISFQHGPSLGH-UHFFFAOYSA-N
XLogP3.88
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.59
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylsulfonylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylsulfonylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole?
The IUPAC name of 2-(3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylsulfonylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole (CID 18731422) is 2-(3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylsulfonylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole.
What is the SMILES notation for 2-(3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylsulfonylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole?
The canonical SMILES for 2-(3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylsulfonylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole is O=S(=O)(SC1=NC2CCCCC2S1)C1=NC2CCCCC2S1.
What is the InChIKey of 2-(3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylsulfonylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole?
The InChIKey is RYTISFQHGPSLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S4/c17-22(18,14-16-10-6-2-4-8-12(10)20-14)21-13-15-9-5-1-3-7-11(9)19-13/h9-12H,1-8H2.
What are the key properties of 2-(3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylsulfonylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole?
2-(3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylsulfonylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole has a molecular weight of 376.59 g/mol, XLogP of 3.88, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylsulfonylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole is sourced from PubChem (CID 18731422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).