2-(1-methoxy-4-methylcyclohexyl)-1,3-thiazole-4-carbaldehyde

C12H17NO2S — CID 116744654

IUPAC2-(1-methoxy-4-methylcyclohexyl)-1,3-thiazole-4-carbaldehyde
SMILESCOC1(c2nc(C=O)cs2)CCC(C)CC1
InChIInChI=1S/C12H17NO2S/c1-9-3-5-12(15-2,6-4-9)11-13-10(7-14)8-16-11/h7-9H,3-6H2,1-2H3
InChIKeyPZFAKQLZQWNQNN-UHFFFAOYSA-N
MW239.34 g/mol
LogP3.01
Rot. Bonds3

About 2-(1-methoxy-4-methylcyclohexyl)-1,3-thiazole-4-carbaldehyde

2-(1-methoxy-4-methylcyclohexyl)-1,3-thiazole-4-carbaldehyde (PubChem CID 116744654) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-(1-methoxy-4-methylcyclohexyl)-1,3-thiazole-4-carbaldehyde.

Molecular Properties

Compound Name2-(1-methoxy-4-methylcyclohexyl)-1,3-thiazole-4-carbaldehyde
PubChem CID116744654
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name2-(1-methoxy-4-methylcyclohexyl)-1,3-thiazole-4-carbaldehyde
SMILESCOC1(c2nc(C=O)cs2)CCC(C)CC1
InChIInChI=1S/C12H17NO2S/c1-9-3-5-12(15-2,6-4-9)11-13-10(7-14)8-16-11/h7-9H,3-6H2,1-2H3
InChIKeyPZFAKQLZQWNQNN-UHFFFAOYSA-N
XLogP3.01
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxy-4-methylcyclohexyl)-1,3-thiazole-4-carbaldehyde?
The IUPAC name of 2-(1-methoxy-4-methylcyclohexyl)-1,3-thiazole-4-carbaldehyde (CID 116744654) is 2-(1-methoxy-4-methylcyclohexyl)-1,3-thiazole-4-carbaldehyde.
What is the SMILES notation for 2-(1-methoxy-4-methylcyclohexyl)-1,3-thiazole-4-carbaldehyde?
The canonical SMILES for 2-(1-methoxy-4-methylcyclohexyl)-1,3-thiazole-4-carbaldehyde is COC1(c2nc(C=O)cs2)CCC(C)CC1.
What is the InChIKey of 2-(1-methoxy-4-methylcyclohexyl)-1,3-thiazole-4-carbaldehyde?
The InChIKey is PZFAKQLZQWNQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9-3-5-12(15-2,6-4-9)11-13-10(7-14)8-16-11/h7-9H,3-6H2,1-2H3.
What are the key properties of 2-(1-methoxy-4-methylcyclohexyl)-1,3-thiazole-4-carbaldehyde?
2-(1-methoxy-4-methylcyclohexyl)-1,3-thiazole-4-carbaldehyde has a molecular weight of 239.34 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxy-4-methylcyclohexyl)-1,3-thiazole-4-carbaldehyde is sourced from PubChem (CID 116744654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).