2-methyl-1-(1,2,5-thiadiazol-3-ylmethyl)cyclohexane-1-carbaldehyde

C11H16N2OS — CID 130941468

IUPAC2-methyl-1-(1,2,5-thiadiazol-3-ylmethyl)cyclohexane-1-carbaldehyde
SMILESCC1CCCCC1(C=O)Cc1cnsn1
InChIInChI=1S/C11H16N2OS/c1-9-4-2-3-5-11(9,8-14)6-10-7-12-15-13-10/h7-9H,2-6H2,1H3
InChIKeySEPYUINXGKVCBQ-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.48
Rot. Bonds3

About 2-methyl-1-(1,2,5-thiadiazol-3-ylmethyl)cyclohexane-1-carbaldehyde

2-methyl-1-(1,2,5-thiadiazol-3-ylmethyl)cyclohexane-1-carbaldehyde (PubChem CID 130941468) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 2-methyl-1-(1,2,5-thiadiazol-3-ylmethyl)cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name2-methyl-1-(1,2,5-thiadiazol-3-ylmethyl)cyclohexane-1-carbaldehyde
PubChem CID130941468
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name2-methyl-1-(1,2,5-thiadiazol-3-ylmethyl)cyclohexane-1-carbaldehyde
SMILESCC1CCCCC1(C=O)Cc1cnsn1
InChIInChI=1S/C11H16N2OS/c1-9-4-2-3-5-11(9,8-14)6-10-7-12-15-13-10/h7-9H,2-6H2,1H3
InChIKeySEPYUINXGKVCBQ-UHFFFAOYSA-N
XLogP2.48
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.48
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-methyl-1-(1,2,5-thiadiazol-3-ylmethyl)cyclohexane-1-carbaldehyde?
The IUPAC name of 2-methyl-1-(1,2,5-thiadiazol-3-ylmethyl)cyclohexane-1-carbaldehyde (CID 130941468) is 2-methyl-1-(1,2,5-thiadiazol-3-ylmethyl)cyclohexane-1-carbaldehyde.
What is the SMILES notation for 2-methyl-1-(1,2,5-thiadiazol-3-ylmethyl)cyclohexane-1-carbaldehyde?
The canonical SMILES for 2-methyl-1-(1,2,5-thiadiazol-3-ylmethyl)cyclohexane-1-carbaldehyde is CC1CCCCC1(C=O)Cc1cnsn1.
What is the InChIKey of 2-methyl-1-(1,2,5-thiadiazol-3-ylmethyl)cyclohexane-1-carbaldehyde?
The InChIKey is SEPYUINXGKVCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-9-4-2-3-5-11(9,8-14)6-10-7-12-15-13-10/h7-9H,2-6H2,1H3.
What are the key properties of 2-methyl-1-(1,2,5-thiadiazol-3-ylmethyl)cyclohexane-1-carbaldehyde?
2-methyl-1-(1,2,5-thiadiazol-3-ylmethyl)cyclohexane-1-carbaldehyde has a molecular weight of 224.33 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1,2,5-thiadiazol-3-ylmethyl)cyclohexane-1-carbaldehyde is sourced from PubChem (CID 130941468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).