5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-2-carbaldehyde

C9H11NOS — CID 46784947

IUPAC5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-2-carbaldehyde
SMILESO=Cc1nc2c(s1)CCCCC2
InChIInChI=1S/C9H11NOS/c11-6-9-10-7-4-2-1-3-5-8(7)12-9/h6H,1-5H2
InChIKeyCLVZYLOEIINUOV-UHFFFAOYSA-N
MW181.26 g/mol
LogP2.22
Rot. Bonds1

About 5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-2-carbaldehyde

5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-2-carbaldehyde (PubChem CID 46784947) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is 5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-2-carbaldehyde.

Molecular Properties

Compound Name5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-2-carbaldehyde
PubChem CID46784947
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-2-carbaldehyde
SMILESO=Cc1nc2c(s1)CCCCC2
InChIInChI=1S/C9H11NOS/c11-6-9-10-7-4-2-1-3-5-8(7)12-9/h6H,1-5H2
InChIKeyCLVZYLOEIINUOV-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
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 5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-2-carbaldehyde?
The IUPAC name of 5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-2-carbaldehyde (CID 46784947) is 5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-2-carbaldehyde.
What is the SMILES notation for 5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-2-carbaldehyde?
The canonical SMILES for 5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-2-carbaldehyde is O=Cc1nc2c(s1)CCCCC2.
What is the InChIKey of 5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-2-carbaldehyde?
The InChIKey is CLVZYLOEIINUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c11-6-9-10-7-4-2-1-3-5-8(7)12-9/h6H,1-5H2.
What are the key properties of 5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-2-carbaldehyde?
5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-2-carbaldehyde has a molecular weight of 181.26 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-2-carbaldehyde is sourced from PubChem (CID 46784947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).