2-[2-(1,1-dioxothian-3-yl)-1,3-thiazol-4-yl]acetaldehyde

C10H13NO3S2 — CID 115088243

IUPAC2-[2-(1,1-dioxothian-3-yl)-1,3-thiazol-4-yl]acetaldehyde
SMILESO=CCc1csc(C2CCCS(=O)(=O)C2)n1
InChIInChI=1S/C10H13NO3S2/c12-4-3-9-6-15-10(11-9)8-2-1-5-16(13,14)7-8/h4,6,8H,1-3,5,7H2
InChIKeyJYFWIQCWHVENND-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.18
Rot. Bonds3

About 2-[2-(1,1-dioxothian-3-yl)-1,3-thiazol-4-yl]acetaldehyde

2-[2-(1,1-dioxothian-3-yl)-1,3-thiazol-4-yl]acetaldehyde (PubChem CID 115088243) has the molecular formula C10H13NO3S2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-[2-(1,1-dioxothian-3-yl)-1,3-thiazol-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-(1,1-dioxothian-3-yl)-1,3-thiazol-4-yl]acetaldehyde
PubChem CID115088243
Molecular FormulaC10H13NO3S2
Molecular Weight259.35 g/mol
Exact Mass259.03
IUPAC Name2-[2-(1,1-dioxothian-3-yl)-1,3-thiazol-4-yl]acetaldehyde
SMILESO=CCc1csc(C2CCCS(=O)(=O)C2)n1
InChIInChI=1S/C10H13NO3S2/c12-4-3-9-6-15-10(11-9)8-2-1-5-16(13,14)7-8/h4,6,8H,1-3,5,7H2
InChIKeyJYFWIQCWHVENND-UHFFFAOYSA-N
XLogP1.18
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.18
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-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]acetaldehyde
CID 115088374
2-[2-(thian-3-yl)-1,3-thiazol-4-yl]acetaldehyde
CID 115088245
2-(1,1-dioxothiolan-3-yl)-1,3-thiazol-4-ol
CID 130501450
2-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)acetaldehyde
CID 115088378
2-(2-cyclopentyl-1,3-thiazol-4-yl)acetic acid
CID 60922034
2-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]ethanamine
CID 115088417
3-[5-(2-cyclohexyl-1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide
CID 128847657
2-cyclobutyl-4-(2-methylpropyl)-1,3-thiazole
CID 130891959
2-[4-(1,1-dioxothiolan-3-yl)phenyl]acetaldehyde
CID 84799257
1-[2-(1,1-dioxothian-3-yl)-1,3-thiazol-5-yl]ethanamine
CID 115090388
1-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]-N-methylmethanamine
CID 115088406
4-(2-cyclobutyl-1,3-thiazol-4-yl)butan-2-one
CID 116890297

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-dioxothian-3-yl)-1,3-thiazol-4-yl]acetaldehyde?
The IUPAC name of 2-[2-(1,1-dioxothian-3-yl)-1,3-thiazol-4-yl]acetaldehyde (CID 115088243) is 2-[2-(1,1-dioxothian-3-yl)-1,3-thiazol-4-yl]acetaldehyde.
What is the SMILES notation for 2-[2-(1,1-dioxothian-3-yl)-1,3-thiazol-4-yl]acetaldehyde?
The canonical SMILES for 2-[2-(1,1-dioxothian-3-yl)-1,3-thiazol-4-yl]acetaldehyde is O=CCc1csc(C2CCCS(=O)(=O)C2)n1.
What is the InChIKey of 2-[2-(1,1-dioxothian-3-yl)-1,3-thiazol-4-yl]acetaldehyde?
The InChIKey is JYFWIQCWHVENND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S2/c12-4-3-9-6-15-10(11-9)8-2-1-5-16(13,14)7-8/h4,6,8H,1-3,5,7H2.
What are the key properties of 2-[2-(1,1-dioxothian-3-yl)-1,3-thiazol-4-yl]acetaldehyde?
2-[2-(1,1-dioxothian-3-yl)-1,3-thiazol-4-yl]acetaldehyde has a molecular weight of 259.35 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-dioxothian-3-yl)-1,3-thiazol-4-yl]acetaldehyde is sourced from PubChem (CID 115088243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).