4-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]thiadiazole

C11H15ClN2S — CID 130550011

IUPAC4-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]thiadiazole
SMILESCC1(C)CC(Cc2csnn2)=CC(Cl)C1
InChIInChI=1S/C11H15ClN2S/c1-11(2)5-8(3-9(12)6-11)4-10-7-15-14-13-10/h3,7,9H,4-6H2,1-2H3
InChIKeyWUBXVIGGTKLBGV-UHFFFAOYSA-N
MW242.78 g/mol
LogP3.43
Rot. Bonds2

About 4-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]thiadiazole

4-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]thiadiazole (PubChem CID 130550011) has the molecular formula C11H15ClN2S and a molecular weight of 242.78 g/mol. Its IUPAC name is 4-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]thiadiazole.

Molecular Properties

Compound Name4-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]thiadiazole
PubChem CID130550011
Molecular FormulaC11H15ClN2S
Molecular Weight242.78 g/mol
Exact Mass242.06
IUPAC Name4-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]thiadiazole
SMILESCC1(C)CC(Cc2csnn2)=CC(Cl)C1
InChIInChI=1S/C11H15ClN2S/c1-11(2)5-8(3-9(12)6-11)4-10-7-15-14-13-10/h3,7,9H,4-6H2,1-2H3
InChIKeyWUBXVIGGTKLBGV-UHFFFAOYSA-N
XLogP3.43
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.78
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]thiadiazole?
The IUPAC name of 4-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]thiadiazole (CID 130550011) is 4-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]thiadiazole.
What is the SMILES notation for 4-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]thiadiazole?
The canonical SMILES for 4-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]thiadiazole is CC1(C)CC(Cc2csnn2)=CC(Cl)C1.
What is the InChIKey of 4-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]thiadiazole?
The InChIKey is WUBXVIGGTKLBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2S/c1-11(2)5-8(3-9(12)6-11)4-10-7-15-14-13-10/h3,7,9H,4-6H2,1-2H3.
What are the key properties of 4-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]thiadiazole?
4-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]thiadiazole has a molecular weight of 242.78 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]thiadiazole is sourced from PubChem (CID 130550011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).