4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazole-2-carbaldehyde

C9H11NOS — CID 79863157

IUPAC4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazole-2-carbaldehyde
SMILESCC1(C)CCc2sc(C=O)nc21
InChIInChI=1S/C9H11NOS/c1-9(2)4-3-6-8(9)10-7(5-11)12-6/h5H,3-4H2,1-2H3
InChIKeyKZZGPHLOPPCSQN-UHFFFAOYSA-N
MW181.26 g/mol
LogP2.18
Rot. Bonds1

About 4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazole-2-carbaldehyde

4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazole-2-carbaldehyde (PubChem CID 79863157) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is 4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazole-2-carbaldehyde.

Molecular Properties

Compound Name4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazole-2-carbaldehyde
PubChem CID79863157
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazole-2-carbaldehyde
SMILESCC1(C)CCc2sc(C=O)nc21
InChIInChI=1S/C9H11NOS/c1-9(2)4-3-6-8(9)10-7(5-11)12-6/h5H,3-4H2,1-2H3
InChIKeyKZZGPHLOPPCSQN-UHFFFAOYSA-N
XLogP2.18
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazole-2-carbaldehyde?
The IUPAC name of 4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazole-2-carbaldehyde (CID 79863157) is 4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazole-2-carbaldehyde.
What is the SMILES notation for 4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazole-2-carbaldehyde?
The canonical SMILES for 4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazole-2-carbaldehyde is CC1(C)CCc2sc(C=O)nc21.
What is the InChIKey of 4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazole-2-carbaldehyde?
The InChIKey is KZZGPHLOPPCSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c1-9(2)4-3-6-8(9)10-7(5-11)12-6/h5H,3-4H2,1-2H3.
What are the key properties of 4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazole-2-carbaldehyde?
4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazole-2-carbaldehyde has a molecular weight of 181.26 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazole-2-carbaldehyde is sourced from PubChem (CID 79863157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).