4-(2H-1,3-benzothiazol-3-ylsulfanyl)morpholine

C11H14N2OS2 — CID 22026439

IUPAC4-(2H-1,3-benzothiazol-3-ylsulfanyl)morpholine
SMILESc1ccc2c(c1)SCN2SN1CCOCC1
InChIInChI=1S/C11H14N2OS2/c1-2-4-11-10(3-1)13(9-15-11)16-12-5-7-14-8-6-12/h1-4H,5-9H2
InChIKeyLJSNBJFEKUBERS-UHFFFAOYSA-N
MW254.38 g/mol
LogP2.45
Rot. Bonds2

About 4-(2H-1,3-benzothiazol-3-ylsulfanyl)morpholine

4-(2H-1,3-benzothiazol-3-ylsulfanyl)morpholine (PubChem CID 22026439) has the molecular formula C11H14N2OS2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 4-(2H-1,3-benzothiazol-3-ylsulfanyl)morpholine.

Molecular Properties

Compound Name4-(2H-1,3-benzothiazol-3-ylsulfanyl)morpholine
PubChem CID22026439
Molecular FormulaC11H14N2OS2
Molecular Weight254.38 g/mol
Exact Mass254.05
IUPAC Name4-(2H-1,3-benzothiazol-3-ylsulfanyl)morpholine
SMILESc1ccc2c(c1)SCN2SN1CCOCC1
InChIInChI=1S/C11H14N2OS2/c1-2-4-11-10(3-1)13(9-15-11)16-12-5-7-14-8-6-12/h1-4H,5-9H2
InChIKeyLJSNBJFEKUBERS-UHFFFAOYSA-N
XLogP2.45
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2H-1,3-benzothiazol-3-ylsulfanyl)morpholine?
The IUPAC name of 4-(2H-1,3-benzothiazol-3-ylsulfanyl)morpholine (CID 22026439) is 4-(2H-1,3-benzothiazol-3-ylsulfanyl)morpholine.
What is the SMILES notation for 4-(2H-1,3-benzothiazol-3-ylsulfanyl)morpholine?
The canonical SMILES for 4-(2H-1,3-benzothiazol-3-ylsulfanyl)morpholine is c1ccc2c(c1)SCN2SN1CCOCC1.
What is the InChIKey of 4-(2H-1,3-benzothiazol-3-ylsulfanyl)morpholine?
The InChIKey is LJSNBJFEKUBERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS2/c1-2-4-11-10(3-1)13(9-15-11)16-12-5-7-14-8-6-12/h1-4H,5-9H2.
What are the key properties of 4-(2H-1,3-benzothiazol-3-ylsulfanyl)morpholine?
4-(2H-1,3-benzothiazol-3-ylsulfanyl)morpholine has a molecular weight of 254.38 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2H-1,3-benzothiazol-3-ylsulfanyl)morpholine is sourced from PubChem (CID 22026439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).