5-morpholin-4-ylsulfonyl-3H-1,3-benzoxazole-2-thione

C11H12N2O4S2 — CID 2376829

IUPAC5-morpholin-4-ylsulfonyl-3H-1,3-benzoxazole-2-thione
SMILESO=S(=O)(c1ccc2oc(=S)[nH]c2c1)N1CCOCC1
InChIInChI=1S/C11H12N2O4S2/c14-19(15,13-3-5-16-6-4-13)8-1-2-10-9(7-8)12-11(18)17-10/h1-2,7H,3-6H2,(H,12,18)
InChIKeyUCPWUDHGWNEFMI-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.51
Rot. Bonds2

About 5-morpholin-4-ylsulfonyl-3H-1,3-benzoxazole-2-thione

5-morpholin-4-ylsulfonyl-3H-1,3-benzoxazole-2-thione (PubChem CID 2376829) has the molecular formula C11H12N2O4S2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 5-morpholin-4-ylsulfonyl-3H-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name5-morpholin-4-ylsulfonyl-3H-1,3-benzoxazole-2-thione
PubChem CID2376829
Molecular FormulaC11H12N2O4S2
Molecular Weight300.36 g/mol
Exact Mass300.02
IUPAC Name5-morpholin-4-ylsulfonyl-3H-1,3-benzoxazole-2-thione
SMILESO=S(=O)(c1ccc2oc(=S)[nH]c2c1)N1CCOCC1
InChIInChI=1S/C11H12N2O4S2/c14-19(15,13-3-5-16-6-4-13)8-1-2-10-9(7-8)12-11(18)17-10/h1-2,7H,3-6H2,(H,12,18)
InChIKeyUCPWUDHGWNEFMI-UHFFFAOYSA-N
XLogP1.51
TPSA75.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-morpholin-4-ylsulfonyl-3H-1,3-benzoxazole-2-thione?
The IUPAC name of 5-morpholin-4-ylsulfonyl-3H-1,3-benzoxazole-2-thione (CID 2376829) is 5-morpholin-4-ylsulfonyl-3H-1,3-benzoxazole-2-thione.
What is the SMILES notation for 5-morpholin-4-ylsulfonyl-3H-1,3-benzoxazole-2-thione?
The canonical SMILES for 5-morpholin-4-ylsulfonyl-3H-1,3-benzoxazole-2-thione is O=S(=O)(c1ccc2oc(=S)[nH]c2c1)N1CCOCC1.
What is the InChIKey of 5-morpholin-4-ylsulfonyl-3H-1,3-benzoxazole-2-thione?
The InChIKey is UCPWUDHGWNEFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S2/c14-19(15,13-3-5-16-6-4-13)8-1-2-10-9(7-8)12-11(18)17-10/h1-2,7H,3-6H2,(H,12,18).
What are the key properties of 5-morpholin-4-ylsulfonyl-3H-1,3-benzoxazole-2-thione?
5-morpholin-4-ylsulfonyl-3H-1,3-benzoxazole-2-thione has a molecular weight of 300.36 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-morpholin-4-ylsulfonyl-3H-1,3-benzoxazole-2-thione is sourced from PubChem (CID 2376829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).