2-(chloromethyl)-5-cyclohexyl-1,3,4-thiadiazole

C9H13ClN2S — CID 23462327

IUPAC2-(chloromethyl)-5-cyclohexyl-1,3,4-thiadiazole
SMILESClCc1nnc(C2CCCCC2)s1
InChIInChI=1S/C9H13ClN2S/c10-6-8-11-12-9(13-8)7-4-2-1-3-5-7/h7H,1-6H2
InChIKeyYCFWCVWOFHWHFR-UHFFFAOYSA-N
MW216.74 g/mol
LogP3.32
Rot. Bonds2

About 2-(chloromethyl)-5-cyclohexyl-1,3,4-thiadiazole

2-(chloromethyl)-5-cyclohexyl-1,3,4-thiadiazole (PubChem CID 23462327) has the molecular formula C9H13ClN2S and a molecular weight of 216.74 g/mol. Its IUPAC name is 2-(chloromethyl)-5-cyclohexyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-cyclohexyl-1,3,4-thiadiazole
PubChem CID23462327
Molecular FormulaC9H13ClN2S
Molecular Weight216.74 g/mol
Exact Mass216.05
IUPAC Name2-(chloromethyl)-5-cyclohexyl-1,3,4-thiadiazole
SMILESClCc1nnc(C2CCCCC2)s1
InChIInChI=1S/C9H13ClN2S/c10-6-8-11-12-9(13-8)7-4-2-1-3-5-7/h7H,1-6H2
InChIKeyYCFWCVWOFHWHFR-UHFFFAOYSA-N
XLogP3.32
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.74
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-cyclohexyl-1,3,4-thiadiazole?
The IUPAC name of 2-(chloromethyl)-5-cyclohexyl-1,3,4-thiadiazole (CID 23462327) is 2-(chloromethyl)-5-cyclohexyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-cyclohexyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(chloromethyl)-5-cyclohexyl-1,3,4-thiadiazole is ClCc1nnc(C2CCCCC2)s1.
What is the InChIKey of 2-(chloromethyl)-5-cyclohexyl-1,3,4-thiadiazole?
The InChIKey is YCFWCVWOFHWHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2S/c10-6-8-11-12-9(13-8)7-4-2-1-3-5-7/h7H,1-6H2.
What are the key properties of 2-(chloromethyl)-5-cyclohexyl-1,3,4-thiadiazole?
2-(chloromethyl)-5-cyclohexyl-1,3,4-thiadiazole has a molecular weight of 216.74 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-cyclohexyl-1,3,4-thiadiazole is sourced from PubChem (CID 23462327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).