5-ethyl-4,5,6,7-tetrahydro-2,1-benzothiazole-3-carbaldehyde

C10H13NOS — CID 155480181

IUPAC5-ethyl-4,5,6,7-tetrahydro-2,1-benzothiazole-3-carbaldehyde
SMILESCCC1CCc2nsc(C=O)c2C1
InChIInChI=1S/C10H13NOS/c1-2-7-3-4-9-8(5-7)10(6-12)13-11-9/h6-7H,2-5H2,1H3
InChIKeyJDSDFPHVGNEXSE-UHFFFAOYSA-N
MW195.29 g/mol
LogP2.47
Rot. Bonds2

About 5-ethyl-4,5,6,7-tetrahydro-2,1-benzothiazole-3-carbaldehyde

5-ethyl-4,5,6,7-tetrahydro-2,1-benzothiazole-3-carbaldehyde (PubChem CID 155480181) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is 5-ethyl-4,5,6,7-tetrahydro-2,1-benzothiazole-3-carbaldehyde.

Molecular Properties

Compound Name5-ethyl-4,5,6,7-tetrahydro-2,1-benzothiazole-3-carbaldehyde
PubChem CID155480181
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC Name5-ethyl-4,5,6,7-tetrahydro-2,1-benzothiazole-3-carbaldehyde
SMILESCCC1CCc2nsc(C=O)c2C1
InChIInChI=1S/C10H13NOS/c1-2-7-3-4-9-8(5-7)10(6-12)13-11-9/h6-7H,2-5H2,1H3
InChIKeyJDSDFPHVGNEXSE-UHFFFAOYSA-N
XLogP2.47
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 52.47
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-ethyl-4,5,6,7-tetrahydro-2,1-benzothiazole-3-carbaldehyde?
The IUPAC name of 5-ethyl-4,5,6,7-tetrahydro-2,1-benzothiazole-3-carbaldehyde (CID 155480181) is 5-ethyl-4,5,6,7-tetrahydro-2,1-benzothiazole-3-carbaldehyde.
What is the SMILES notation for 5-ethyl-4,5,6,7-tetrahydro-2,1-benzothiazole-3-carbaldehyde?
The canonical SMILES for 5-ethyl-4,5,6,7-tetrahydro-2,1-benzothiazole-3-carbaldehyde is CCC1CCc2nsc(C=O)c2C1.
What is the InChIKey of 5-ethyl-4,5,6,7-tetrahydro-2,1-benzothiazole-3-carbaldehyde?
The InChIKey is JDSDFPHVGNEXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS/c1-2-7-3-4-9-8(5-7)10(6-12)13-11-9/h6-7H,2-5H2,1H3.
What are the key properties of 5-ethyl-4,5,6,7-tetrahydro-2,1-benzothiazole-3-carbaldehyde?
5-ethyl-4,5,6,7-tetrahydro-2,1-benzothiazole-3-carbaldehyde has a molecular weight of 195.29 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4,5,6,7-tetrahydro-2,1-benzothiazole-3-carbaldehyde is sourced from PubChem (CID 155480181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).