2-oxospiro[1,3-oxazolidine-5,2'-adamantane]-3-carbothialdehyde

C13H17NO2S — CID 23312561

IUPAC2-oxospiro[1,3-oxazolidine-5,2'-adamantane]-3-carbothialdehyde
SMILESO=C1OC2(CN1C=S)C1CC3CC(C1)CC2C3
InChIInChI=1S/C13H17NO2S/c15-12-14(7-17)6-13(16-12)10-2-8-1-9(4-10)5-11(13)3-8/h7-11H,1-6H2
InChIKeyYUDZIHDZIJFCEU-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.59
Rot. Bonds1

About 2-oxospiro[1,3-oxazolidine-5,2'-adamantane]-3-carbothialdehyde

2-oxospiro[1,3-oxazolidine-5,2'-adamantane]-3-carbothialdehyde (PubChem CID 23312561) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-oxospiro[1,3-oxazolidine-5,2'-adamantane]-3-carbothialdehyde.

Molecular Properties

Compound Name2-oxospiro[1,3-oxazolidine-5,2'-adamantane]-3-carbothialdehyde
PubChem CID23312561
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name2-oxospiro[1,3-oxazolidine-5,2'-adamantane]-3-carbothialdehyde
SMILESO=C1OC2(CN1C=S)C1CC3CC(C1)CC2C3
InChIInChI=1S/C13H17NO2S/c15-12-14(7-17)6-13(16-12)10-2-8-1-9(4-10)5-11(13)3-8/h7-11H,1-6H2
InChIKeyYUDZIHDZIJFCEU-UHFFFAOYSA-N
XLogP2.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-oxospiro[1,3-oxazolidine-5,2'-adamantane]-3-carbothialdehyde?
The IUPAC name of 2-oxospiro[1,3-oxazolidine-5,2'-adamantane]-3-carbothialdehyde (CID 23312561) is 2-oxospiro[1,3-oxazolidine-5,2'-adamantane]-3-carbothialdehyde.
What is the SMILES notation for 2-oxospiro[1,3-oxazolidine-5,2'-adamantane]-3-carbothialdehyde?
The canonical SMILES for 2-oxospiro[1,3-oxazolidine-5,2'-adamantane]-3-carbothialdehyde is O=C1OC2(CN1C=S)C1CC3CC(C1)CC2C3.
What is the InChIKey of 2-oxospiro[1,3-oxazolidine-5,2'-adamantane]-3-carbothialdehyde?
The InChIKey is YUDZIHDZIJFCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c15-12-14(7-17)6-13(16-12)10-2-8-1-9(4-10)5-11(13)3-8/h7-11H,1-6H2.
What are the key properties of 2-oxospiro[1,3-oxazolidine-5,2'-adamantane]-3-carbothialdehyde?
2-oxospiro[1,3-oxazolidine-5,2'-adamantane]-3-carbothialdehyde has a molecular weight of 251.35 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxospiro[1,3-oxazolidine-5,2'-adamantane]-3-carbothialdehyde is sourced from PubChem (CID 23312561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).