5-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-1,2-oxazol-3-amine

C12H12N2O4S — CID 117449852

IUPAC5-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-1,2-oxazol-3-amine
SMILESNc1cc(-c2ccc(OC3CS(=O)(=O)C3)cc2)on1
InChIInChI=1S/C12H12N2O4S/c13-12-5-11(18-14-12)8-1-3-9(4-2-8)17-10-6-19(15,16)7-10/h1-5,10H,6-7H2,(H2,13,14)
InChIKeyDNEOTYQTVYKADC-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.10
Rot. Bonds3

About 5-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-1,2-oxazol-3-amine

5-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-1,2-oxazol-3-amine (PubChem CID 117449852) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 5-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-1,2-oxazol-3-amine.

Molecular Properties

Compound Name5-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-1,2-oxazol-3-amine
PubChem CID117449852
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name5-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-1,2-oxazol-3-amine
SMILESNc1cc(-c2ccc(OC3CS(=O)(=O)C3)cc2)on1
InChIInChI=1S/C12H12N2O4S/c13-12-5-11(18-14-12)8-1-3-9(4-2-8)17-10-6-19(15,16)7-10/h1-5,10H,6-7H2,(H2,13,14)
InChIKeyDNEOTYQTVYKADC-UHFFFAOYSA-N
XLogP1.10
TPSA95.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-1,2-oxazol-3-amine?
The IUPAC name of 5-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-1,2-oxazol-3-amine (CID 117449852) is 5-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-1,2-oxazol-3-amine.
What is the SMILES notation for 5-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-1,2-oxazol-3-amine?
The canonical SMILES for 5-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-1,2-oxazol-3-amine is Nc1cc(-c2ccc(OC3CS(=O)(=O)C3)cc2)on1.
What is the InChIKey of 5-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-1,2-oxazol-3-amine?
The InChIKey is DNEOTYQTVYKADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c13-12-5-11(18-14-12)8-1-3-9(4-2-8)17-10-6-19(15,16)7-10/h1-5,10H,6-7H2,(H2,13,14).
What are the key properties of 5-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-1,2-oxazol-3-amine?
5-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-1,2-oxazol-3-amine has a molecular weight of 280.31 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-1,2-oxazol-3-amine is sourced from PubChem (CID 117449852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).