2-(1,1-dioxothian-4-yl)-1,3-thiazole-4-carbaldehyde

C9H11NO3S2 — CID 87542382

IUPAC2-(1,1-dioxothian-4-yl)-1,3-thiazole-4-carbaldehyde
SMILESO=Cc1csc(C2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C9H11NO3S2/c11-5-8-6-14-9(10-8)7-1-3-15(12,13)4-2-7/h5-7H,1-4H2
InChIKeyYZIZSCXLGYDYHC-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.25
Rot. Bonds2

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

2-(1,1-dioxothian-4-yl)-1,3-thiazole-4-carbaldehyde (PubChem CID 87542382) has the molecular formula C9H11NO3S2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-(1,1-dioxothian-4-yl)-1,3-thiazole-4-carbaldehyde.

Molecular Properties

Compound Name2-(1,1-dioxothian-4-yl)-1,3-thiazole-4-carbaldehyde
PubChem CID87542382
Molecular FormulaC9H11NO3S2
Molecular Weight245.32 g/mol
Exact Mass245.02
IUPAC Name2-(1,1-dioxothian-4-yl)-1,3-thiazole-4-carbaldehyde
SMILESO=Cc1csc(C2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C9H11NO3S2/c11-5-8-6-14-9(10-8)7-1-3-15(12,13)4-2-7/h5-7H,1-4H2
InChIKeyYZIZSCXLGYDYHC-UHFFFAOYSA-N
XLogP1.25
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.25
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-(1,1-dioxothian-4-yl)-1,3-thiazole-4-carbaldehyde?
The IUPAC name of 2-(1,1-dioxothian-4-yl)-1,3-thiazole-4-carbaldehyde (CID 87542382) is 2-(1,1-dioxothian-4-yl)-1,3-thiazole-4-carbaldehyde.
What is the SMILES notation for 2-(1,1-dioxothian-4-yl)-1,3-thiazole-4-carbaldehyde?
The canonical SMILES for 2-(1,1-dioxothian-4-yl)-1,3-thiazole-4-carbaldehyde is O=Cc1csc(C2CCS(=O)(=O)CC2)n1.
What is the InChIKey of 2-(1,1-dioxothian-4-yl)-1,3-thiazole-4-carbaldehyde?
The InChIKey is YZIZSCXLGYDYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S2/c11-5-8-6-14-9(10-8)7-1-3-15(12,13)4-2-7/h5-7H,1-4H2.
What are the key properties of 2-(1,1-dioxothian-4-yl)-1,3-thiazole-4-carbaldehyde?
2-(1,1-dioxothian-4-yl)-1,3-thiazole-4-carbaldehyde has a molecular weight of 245.32 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-4-yl)-1,3-thiazole-4-carbaldehyde is sourced from PubChem (CID 87542382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).