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

C11H12N2OS2 — CID 7619

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)morpholine
SMILESc1ccc2sc(SN3CCOCC3)nc2c1
InChIInChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2
InChIKeyMHKLKWCYGIBEQF-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.64
Rot. Bonds2

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

4-(1,3-benzothiazol-2-ylsulfanyl)morpholine (PubChem CID 7619) has the molecular formula C11H12N2OS2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)morpholine
PubChem CID7619
Molecular FormulaC11H12N2OS2
Molecular Weight252.36 g/mol
Exact Mass252.04
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)morpholine
SMILESc1ccc2sc(SN3CCOCC3)nc2c1
InChIInChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2
InChIKeyMHKLKWCYGIBEQF-UHFFFAOYSA-N
XLogP2.64
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.64
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-(1,3-benzothiazol-2-ylsulfanyl)morpholine?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine (CID 7619) is 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine is c1ccc2sc(SN3CCOCC3)nc2c1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine?
The InChIKey is MHKLKWCYGIBEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2.
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine?
4-(1,3-benzothiazol-2-ylsulfanyl)morpholine has a molecular weight of 252.36 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine is sourced from PubChem (CID 7619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).