2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazole-5-carbaldehyde

C10H13NO4S — CID 115086290

IUPAC2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazole-5-carbaldehyde
SMILESO=Cc1cnc(CC2CCCS(=O)(=O)C2)o1
InChIInChI=1S/C10H13NO4S/c12-6-9-5-11-10(15-9)4-8-2-1-3-16(13,14)7-8/h5-6,8H,1-4,7H2
InChIKeyQQZMYEAUNRXKPP-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.85
Rot. Bonds3

About 2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazole-5-carbaldehyde

2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazole-5-carbaldehyde (PubChem CID 115086290) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazole-5-carbaldehyde
PubChem CID115086290
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazole-5-carbaldehyde
SMILESO=Cc1cnc(CC2CCCS(=O)(=O)C2)o1
InChIInChI=1S/C10H13NO4S/c12-6-9-5-11-10(15-9)4-8-2-1-3-16(13,14)7-8/h5-6,8H,1-4,7H2
InChIKeyQQZMYEAUNRXKPP-UHFFFAOYSA-N
XLogP0.85
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazole-5-carbaldehyde
CID 115091065
3-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazol-5-yl]propanoic acid
CID 115086428
2-(pyrrolidin-3-ylmethyl)-1,3-oxazole-5-carbaldehyde
CID 115085208
1-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-5-yl]ethanol
CID 115085191
2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazole-4-carboxylic acid
CID 115083491
3-[[3-(1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide
CID 128516991
5-[(1,1-dioxothian-3-yl)methyl]-1,2-oxazol-3-amine
CID 115094200
2-ethyl-1,3-oxazole-5-carbaldehyde
CID 53417038
2-(cyclobutylmethyl)-5-methyl-1,3-oxazole
CID 119055129
2-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 115078510
(3S)-3-(chloromethyl)thiane 1,1-dioxide
CID 124510199
3-[(4,6-dimethylpyrimidin-2-yl)methyl]thiane 1,1-dioxide
CID 70709762

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazole-5-carbaldehyde?
The IUPAC name of 2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazole-5-carbaldehyde (CID 115086290) is 2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazole-5-carbaldehyde.
What is the SMILES notation for 2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazole-5-carbaldehyde?
The canonical SMILES for 2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazole-5-carbaldehyde is O=Cc1cnc(CC2CCCS(=O)(=O)C2)o1.
What is the InChIKey of 2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazole-5-carbaldehyde?
The InChIKey is QQZMYEAUNRXKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c12-6-9-5-11-10(15-9)4-8-2-1-3-16(13,14)7-8/h5-6,8H,1-4,7H2.
What are the key properties of 2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazole-5-carbaldehyde?
2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazole-5-carbaldehyde has a molecular weight of 243.28 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazole-5-carbaldehyde is sourced from PubChem (CID 115086290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).