1,3-benzoxazole;3H-thiophen-2-one

C11H9NO2S — CID 175052438

IUPAC1,3-benzoxazole;3H-thiophen-2-one
SMILESO=C1CC=CS1.c1ccc2ocnc2c1
InChIInChI=1S/C7H5NO.C4H4OS/c1-2-4-7-6(3-1)8-5-9-7;5-4-2-1-3-6-4/h1-5H;1,3H,2H2
InChIKeyNWWVVHMJKPAQEY-UHFFFAOYSA-N
MW219.27 g/mol
LogP2.99
Rot. Bonds

About 1,3-benzoxazole;3H-thiophen-2-one

1,3-benzoxazole;3H-thiophen-2-one (PubChem CID 175052438) has the molecular formula C11H9NO2S and a molecular weight of 219.27 g/mol. Its IUPAC name is 1,3-benzoxazole;3H-thiophen-2-one.

Molecular Properties

Compound Name1,3-benzoxazole;3H-thiophen-2-one
PubChem CID175052438
Molecular FormulaC11H9NO2S
Molecular Weight219.27 g/mol
Exact Mass219.04
IUPAC Name1,3-benzoxazole;3H-thiophen-2-one
SMILESO=C1CC=CS1.c1ccc2ocnc2c1
InChIInChI=1S/C7H5NO.C4H4OS/c1-2-4-7-6(3-1)8-5-9-7;5-4-2-1-3-6-4/h1-5H;1,3H,2H2
InChIKeyNWWVVHMJKPAQEY-UHFFFAOYSA-N
XLogP2.99
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazole;3H-thiophen-2-one?
The IUPAC name of 1,3-benzoxazole;3H-thiophen-2-one (CID 175052438) is 1,3-benzoxazole;3H-thiophen-2-one.
What is the SMILES notation for 1,3-benzoxazole;3H-thiophen-2-one?
The canonical SMILES for 1,3-benzoxazole;3H-thiophen-2-one is O=C1CC=CS1.c1ccc2ocnc2c1.
What is the InChIKey of 1,3-benzoxazole;3H-thiophen-2-one?
The InChIKey is NWWVVHMJKPAQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO.C4H4OS/c1-2-4-7-6(3-1)8-5-9-7;5-4-2-1-3-6-4/h1-5H;1,3H,2H2.
What are the key properties of 1,3-benzoxazole;3H-thiophen-2-one?
1,3-benzoxazole;3H-thiophen-2-one has a molecular weight of 219.27 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazole;3H-thiophen-2-one is sourced from PubChem (CID 175052438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).