4-(1,3-benzothiazol-2-yldisulfanyl)morpholine

C11H12N2OS3 — CID 7231

IUPAC4-(1,3-benzothiazol-2-yldisulfanyl)morpholine
SMILESc1ccc2sc(SSN3CCOCC3)nc2c1
InChIInChI=1S/C11H12N2OS3/c1-2-4-10-9(3-1)12-11(15-10)16-17-13-5-7-14-8-6-13/h1-4H,5-8H2
InChIKeyQRYFCNPYGUORTK-UHFFFAOYSA-N
MW284.43 g/mol
LogP3.28
Rot. Bonds3

About 4-(1,3-benzothiazol-2-yldisulfanyl)morpholine

4-(1,3-benzothiazol-2-yldisulfanyl)morpholine (PubChem CID 7231) has the molecular formula C11H12N2OS3 and a molecular weight of 284.43 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yldisulfanyl)morpholine.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yldisulfanyl)morpholine
PubChem CID7231
Molecular FormulaC11H12N2OS3
Molecular Weight284.43 g/mol
Exact Mass284.01
IUPAC Name4-(1,3-benzothiazol-2-yldisulfanyl)morpholine
SMILESc1ccc2sc(SSN3CCOCC3)nc2c1
InChIInChI=1S/C11H12N2OS3/c1-2-4-10-9(3-1)12-11(15-10)16-17-13-5-7-14-8-6-13/h1-4H,5-8H2
InChIKeyQRYFCNPYGUORTK-UHFFFAOYSA-N
XLogP3.28
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yldisulfanyl)morpholine?
The IUPAC name of 4-(1,3-benzothiazol-2-yldisulfanyl)morpholine (CID 7231) is 4-(1,3-benzothiazol-2-yldisulfanyl)morpholine.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yldisulfanyl)morpholine?
The canonical SMILES for 4-(1,3-benzothiazol-2-yldisulfanyl)morpholine is c1ccc2sc(SSN3CCOCC3)nc2c1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yldisulfanyl)morpholine?
The InChIKey is QRYFCNPYGUORTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS3/c1-2-4-10-9(3-1)12-11(15-10)16-17-13-5-7-14-8-6-13/h1-4H,5-8H2.
What are the key properties of 4-(1,3-benzothiazol-2-yldisulfanyl)morpholine?
4-(1,3-benzothiazol-2-yldisulfanyl)morpholine has a molecular weight of 284.43 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yldisulfanyl)morpholine is sourced from PubChem (CID 7231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).