2-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazole-4-carbaldehyde

C10H13NO4S — CID 115044988

IUPAC2-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazole-4-carbaldehyde
SMILESCC1(c2nc(C=O)co2)CCCS(=O)(=O)C1
InChIInChI=1S/C10H13NO4S/c1-10(3-2-4-16(13,14)7-10)9-11-8(5-12)6-15-9/h5-6H,2-4,7H2,1H3
InChIKeyVGUJKIHJPXRHNG-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.95
Rot. Bonds2

About 2-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazole-4-carbaldehyde

2-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazole-4-carbaldehyde (PubChem CID 115044988) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 2-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name2-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazole-4-carbaldehyde
PubChem CID115044988
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name2-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazole-4-carbaldehyde
SMILESCC1(c2nc(C=O)co2)CCCS(=O)(=O)C1
InChIInChI=1S/C10H13NO4S/c1-10(3-2-4-16(13,14)7-10)9-11-8(5-12)6-15-9/h5-6H,2-4,7H2,1H3
InChIKeyVGUJKIHJPXRHNG-UHFFFAOYSA-N
XLogP0.95
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazole-4-carbaldehyde?
The IUPAC name of 2-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazole-4-carbaldehyde (CID 115044988) is 2-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazole-4-carbaldehyde.
What is the SMILES notation for 2-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazole-4-carbaldehyde?
The canonical SMILES for 2-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazole-4-carbaldehyde is CC1(c2nc(C=O)co2)CCCS(=O)(=O)C1.
What is the InChIKey of 2-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazole-4-carbaldehyde?
The InChIKey is VGUJKIHJPXRHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-10(3-2-4-16(13,14)7-10)9-11-8(5-12)6-15-9/h5-6H,2-4,7H2,1H3.
What are the key properties of 2-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazole-4-carbaldehyde?
2-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazole-4-carbaldehyde has a molecular weight of 243.28 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazole-4-carbaldehyde is sourced from PubChem (CID 115044988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).