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

C9H11NOS — CID 62929838

IUPAC6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde
SMILESCC1CCc2nc(C=O)sc2C1
InChIInChI=1S/C9H11NOS/c1-6-2-3-7-8(4-6)12-9(5-11)10-7/h5-6H,2-4H2,1H3
InChIKeyNEIWVXBOWGZVAZ-UHFFFAOYSA-N
MW181.26 g/mol
LogP2.08
Rot. Bonds1

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

6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde (PubChem CID 62929838) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde.

Molecular Properties

Compound Name6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde
PubChem CID62929838
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde
SMILESCC1CCc2nc(C=O)sc2C1
InChIInChI=1S/C9H11NOS/c1-6-2-3-7-8(4-6)12-9(5-11)10-7/h5-6H,2-4H2,1H3
InChIKeyNEIWVXBOWGZVAZ-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
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 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde?
The IUPAC name of 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde (CID 62929838) is 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde.
What is the SMILES notation for 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde?
The canonical SMILES for 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde is CC1CCc2nc(C=O)sc2C1.
What is the InChIKey of 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde?
The InChIKey is NEIWVXBOWGZVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c1-6-2-3-7-8(4-6)12-9(5-11)10-7/h5-6H,2-4H2,1H3.
What are the key properties of 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde?
6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde has a molecular weight of 181.26 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde is sourced from PubChem (CID 62929838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).