5-(chloromethyl)-4-propan-2-ylthiadiazole

C6H9ClN2S — CID 25220790

IUPAC5-(chloromethyl)-4-propan-2-ylthiadiazole
SMILESCC(C)c1nnsc1CCl
InChIInChI=1S/C6H9ClN2S/c1-4(2)6-5(3-7)10-9-8-6/h4H,3H2,1-2H3
InChIKeyJNDHFJBHXNJEER-UHFFFAOYSA-N
MW176.67 g/mol
LogP2.40
Rot. Bonds2

About 5-(chloromethyl)-4-propan-2-ylthiadiazole

5-(chloromethyl)-4-propan-2-ylthiadiazole (PubChem CID 25220790) has the molecular formula C6H9ClN2S and a molecular weight of 176.67 g/mol. Its IUPAC name is 5-(chloromethyl)-4-propan-2-ylthiadiazole.

Molecular Properties

Compound Name5-(chloromethyl)-4-propan-2-ylthiadiazole
PubChem CID25220790
Molecular FormulaC6H9ClN2S
Molecular Weight176.67 g/mol
Exact Mass176.02
IUPAC Name5-(chloromethyl)-4-propan-2-ylthiadiazole
SMILESCC(C)c1nnsc1CCl
InChIInChI=1S/C6H9ClN2S/c1-4(2)6-5(3-7)10-9-8-6/h4H,3H2,1-2H3
InChIKeyJNDHFJBHXNJEER-UHFFFAOYSA-N
XLogP2.40
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.67
LogP ≤ 52.40
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 5-(chloromethyl)-4-propan-2-ylthiadiazole?
The IUPAC name of 5-(chloromethyl)-4-propan-2-ylthiadiazole (CID 25220790) is 5-(chloromethyl)-4-propan-2-ylthiadiazole.
What is the SMILES notation for 5-(chloromethyl)-4-propan-2-ylthiadiazole?
The canonical SMILES for 5-(chloromethyl)-4-propan-2-ylthiadiazole is CC(C)c1nnsc1CCl.
What is the InChIKey of 5-(chloromethyl)-4-propan-2-ylthiadiazole?
The InChIKey is JNDHFJBHXNJEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2S/c1-4(2)6-5(3-7)10-9-8-6/h4H,3H2,1-2H3.
What are the key properties of 5-(chloromethyl)-4-propan-2-ylthiadiazole?
5-(chloromethyl)-4-propan-2-ylthiadiazole has a molecular weight of 176.67 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-4-propan-2-ylthiadiazole is sourced from PubChem (CID 25220790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).