5-[1-(disulfanyl)ethyl]-2-propan-2-yl-1,3-oxazole

C8H13NOS2 — CID 126570373

IUPAC5-[1-(disulfanyl)ethyl]-2-propan-2-yl-1,3-oxazole
SMILESCC(C)c1ncc(C(C)SS)o1
InChIInChI=1S/C8H13NOS2/c1-5(2)8-9-4-7(10-8)6(3)12-11/h4-6,11H,1-3H3
InChIKeyNWGXUDIEONWDHE-UHFFFAOYSA-N
MW203.33 g/mol
LogP3.44
Rot. Bonds3

About 5-[1-(disulfanyl)ethyl]-2-propan-2-yl-1,3-oxazole

5-[1-(disulfanyl)ethyl]-2-propan-2-yl-1,3-oxazole (PubChem CID 126570373) has the molecular formula C8H13NOS2 and a molecular weight of 203.33 g/mol. Its IUPAC name is 5-[1-(disulfanyl)ethyl]-2-propan-2-yl-1,3-oxazole.

Molecular Properties

Compound Name5-[1-(disulfanyl)ethyl]-2-propan-2-yl-1,3-oxazole
PubChem CID126570373
Molecular FormulaC8H13NOS2
Molecular Weight203.33 g/mol
Exact Mass203.04
IUPAC Name5-[1-(disulfanyl)ethyl]-2-propan-2-yl-1,3-oxazole
SMILESCC(C)c1ncc(C(C)SS)o1
InChIInChI=1S/C8H13NOS2/c1-5(2)8-9-4-7(10-8)6(3)12-11/h4-6,11H,1-3H3
InChIKeyNWGXUDIEONWDHE-UHFFFAOYSA-N
XLogP3.44
TPSA26.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(disulfanyl)ethyl]-2-propan-2-yl-1,3-oxazole?
The IUPAC name of 5-[1-(disulfanyl)ethyl]-2-propan-2-yl-1,3-oxazole (CID 126570373) is 5-[1-(disulfanyl)ethyl]-2-propan-2-yl-1,3-oxazole.
What is the SMILES notation for 5-[1-(disulfanyl)ethyl]-2-propan-2-yl-1,3-oxazole?
The canonical SMILES for 5-[1-(disulfanyl)ethyl]-2-propan-2-yl-1,3-oxazole is CC(C)c1ncc(C(C)SS)o1.
What is the InChIKey of 5-[1-(disulfanyl)ethyl]-2-propan-2-yl-1,3-oxazole?
The InChIKey is NWGXUDIEONWDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NOS2/c1-5(2)8-9-4-7(10-8)6(3)12-11/h4-6,11H,1-3H3.
What are the key properties of 5-[1-(disulfanyl)ethyl]-2-propan-2-yl-1,3-oxazole?
5-[1-(disulfanyl)ethyl]-2-propan-2-yl-1,3-oxazole has a molecular weight of 203.33 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(disulfanyl)ethyl]-2-propan-2-yl-1,3-oxazole is sourced from PubChem (CID 126570373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).