2-(ethyldisulfanyl)-1,3-benzothiazole

C9H9NS3 — CID 21292518

IUPAC2-(ethyldisulfanyl)-1,3-benzothiazole
SMILESCCSSc1nc2ccccc2s1
InChIInChI=1S/C9H9NS3/c1-2-11-13-9-10-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3
InChIKeyJJOOBYVUSPDHJX-UHFFFAOYSA-N
MW227.38 g/mol
LogP4.06
Rot. Bonds3

About 2-(ethyldisulfanyl)-1,3-benzothiazole

2-(ethyldisulfanyl)-1,3-benzothiazole (PubChem CID 21292518) has the molecular formula C9H9NS3 and a molecular weight of 227.38 g/mol. Its IUPAC name is 2-(ethyldisulfanyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(ethyldisulfanyl)-1,3-benzothiazole
PubChem CID21292518
Molecular FormulaC9H9NS3
Molecular Weight227.38 g/mol
Exact Mass226.99
IUPAC Name2-(ethyldisulfanyl)-1,3-benzothiazole
SMILESCCSSc1nc2ccccc2s1
InChIInChI=1S/C9H9NS3/c1-2-11-13-9-10-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3
InChIKeyJJOOBYVUSPDHJX-UHFFFAOYSA-N
XLogP4.06
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(ethyldisulfanyl)-1,3-benzothiazole?
The IUPAC name of 2-(ethyldisulfanyl)-1,3-benzothiazole (CID 21292518) is 2-(ethyldisulfanyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(ethyldisulfanyl)-1,3-benzothiazole?
The canonical SMILES for 2-(ethyldisulfanyl)-1,3-benzothiazole is CCSSc1nc2ccccc2s1.
What is the InChIKey of 2-(ethyldisulfanyl)-1,3-benzothiazole?
The InChIKey is JJOOBYVUSPDHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS3/c1-2-11-13-9-10-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3.
What are the key properties of 2-(ethyldisulfanyl)-1,3-benzothiazole?
2-(ethyldisulfanyl)-1,3-benzothiazole has a molecular weight of 227.38 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethyldisulfanyl)-1,3-benzothiazole is sourced from PubChem (CID 21292518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).