tert-butyl 2-[4-(5-sulfanylidene-4H-1,2-oxazol-3-yl)phenyl]acetate

C15H17NO3S — CID 157452718

IUPACtert-butyl 2-[4-(5-sulfanylidene-4H-1,2-oxazol-3-yl)phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(C2=NOC(=S)C2)cc1
InChIInChI=1S/C15H17NO3S/c1-15(2,3)18-13(17)8-10-4-6-11(7-5-10)12-9-14(20)19-16-12/h4-7H,8-9H2,1-3H3
InChIKeyBSZHJFZWQSMBEV-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.02
Rot. Bonds3

About tert-butyl 2-[4-(5-sulfanylidene-4H-1,2-oxazol-3-yl)phenyl]acetate

tert-butyl 2-[4-(5-sulfanylidene-4H-1,2-oxazol-3-yl)phenyl]acetate (PubChem CID 157452718) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is tert-butyl 2-[4-(5-sulfanylidene-4H-1,2-oxazol-3-yl)phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(5-sulfanylidene-4H-1,2-oxazol-3-yl)phenyl]acetate
PubChem CID157452718
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Nametert-butyl 2-[4-(5-sulfanylidene-4H-1,2-oxazol-3-yl)phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(C2=NOC(=S)C2)cc1
InChIInChI=1S/C15H17NO3S/c1-15(2,3)18-13(17)8-10-4-6-11(7-5-10)12-9-14(20)19-16-12/h4-7H,8-9H2,1-3H3
InChIKeyBSZHJFZWQSMBEV-UHFFFAOYSA-N
XLogP3.02
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.02
H-Bond Donors ≤ 50
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 tert-butyl 2-[4-(5-sulfanylidene-4H-1,2-oxazol-3-yl)phenyl]acetate?
The IUPAC name of tert-butyl 2-[4-(5-sulfanylidene-4H-1,2-oxazol-3-yl)phenyl]acetate (CID 157452718) is tert-butyl 2-[4-(5-sulfanylidene-4H-1,2-oxazol-3-yl)phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-(5-sulfanylidene-4H-1,2-oxazol-3-yl)phenyl]acetate?
The canonical SMILES for tert-butyl 2-[4-(5-sulfanylidene-4H-1,2-oxazol-3-yl)phenyl]acetate is CC(C)(C)OC(=O)Cc1ccc(C2=NOC(=S)C2)cc1.
What is the InChIKey of tert-butyl 2-[4-(5-sulfanylidene-4H-1,2-oxazol-3-yl)phenyl]acetate?
The InChIKey is BSZHJFZWQSMBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-15(2,3)18-13(17)8-10-4-6-11(7-5-10)12-9-14(20)19-16-12/h4-7H,8-9H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(5-sulfanylidene-4H-1,2-oxazol-3-yl)phenyl]acetate?
tert-butyl 2-[4-(5-sulfanylidene-4H-1,2-oxazol-3-yl)phenyl]acetate has a molecular weight of 291.37 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(5-sulfanylidene-4H-1,2-oxazol-3-yl)phenyl]acetate is sourced from PubChem (CID 157452718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).