2-(propyldisulfanyl)-1,3-benzothiazole

C10H11NS3 — CID 597448

IUPAC2-(propyldisulfanyl)-1,3-benzothiazole
SMILESCCCSSc1nc2ccccc2s1
InChIInChI=1S/C10H11NS3/c1-2-7-12-14-10-11-8-5-3-4-6-9(8)13-10/h3-6H,2,7H2,1H3
InChIKeyBTHJYDJZMRDGNV-UHFFFAOYSA-N
MW241.41 g/mol
LogP4.45
Rot. Bonds4

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

2-(propyldisulfanyl)-1,3-benzothiazole (PubChem CID 597448) has the molecular formula C10H11NS3 and a molecular weight of 241.41 g/mol. Its IUPAC name is 2-(propyldisulfanyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(propyldisulfanyl)-1,3-benzothiazole
PubChem CID597448
Molecular FormulaC10H11NS3
Molecular Weight241.41 g/mol
Exact Mass241.01
IUPAC Name2-(propyldisulfanyl)-1,3-benzothiazole
SMILESCCCSSc1nc2ccccc2s1
InChIInChI=1S/C10H11NS3/c1-2-7-12-14-10-11-8-5-3-4-6-9(8)13-10/h3-6H,2,7H2,1H3
InChIKeyBTHJYDJZMRDGNV-UHFFFAOYSA-N
XLogP4.45
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.41
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(propyldisulfanyl)-1,3-benzothiazole?
The IUPAC name of 2-(propyldisulfanyl)-1,3-benzothiazole (CID 597448) is 2-(propyldisulfanyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(propyldisulfanyl)-1,3-benzothiazole?
The canonical SMILES for 2-(propyldisulfanyl)-1,3-benzothiazole is CCCSSc1nc2ccccc2s1.
What is the InChIKey of 2-(propyldisulfanyl)-1,3-benzothiazole?
The InChIKey is BTHJYDJZMRDGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS3/c1-2-7-12-14-10-11-8-5-3-4-6-9(8)13-10/h3-6H,2,7H2,1H3.
What are the key properties of 2-(propyldisulfanyl)-1,3-benzothiazole?
2-(propyldisulfanyl)-1,3-benzothiazole has a molecular weight of 241.41 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propyldisulfanyl)-1,3-benzothiazole is sourced from PubChem (CID 597448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).