4-(chloromethyl)-5-methylsulfanylthiadiazole

C4H5ClN2S2 — CID 141307553

IUPAC4-(chloromethyl)-5-methylsulfanylthiadiazole
SMILESCSc1snnc1CCl
InChIInChI=1S/C4H5ClN2S2/c1-8-4-3(2-5)6-7-9-4/h2H2,1H3
InChIKeyBYUSDRWNPHSWMF-UHFFFAOYSA-N
MW180.69 g/mol
LogP2.00
Rot. Bonds2

About 4-(chloromethyl)-5-methylsulfanylthiadiazole

4-(chloromethyl)-5-methylsulfanylthiadiazole (PubChem CID 141307553) has the molecular formula C4H5ClN2S2 and a molecular weight of 180.69 g/mol. Its IUPAC name is 4-(chloromethyl)-5-methylsulfanylthiadiazole.

Molecular Properties

Compound Name4-(chloromethyl)-5-methylsulfanylthiadiazole
PubChem CID141307553
Molecular FormulaC4H5ClN2S2
Molecular Weight180.69 g/mol
Exact Mass179.96
IUPAC Name4-(chloromethyl)-5-methylsulfanylthiadiazole
SMILESCSc1snnc1CCl
InChIInChI=1S/C4H5ClN2S2/c1-8-4-3(2-5)6-7-9-4/h2H2,1H3
InChIKeyBYUSDRWNPHSWMF-UHFFFAOYSA-N
XLogP2.00
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.69
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(chloromethyl)-5-methylsulfanylthiadiazole?
The IUPAC name of 4-(chloromethyl)-5-methylsulfanylthiadiazole (CID 141307553) is 4-(chloromethyl)-5-methylsulfanylthiadiazole.
What is the SMILES notation for 4-(chloromethyl)-5-methylsulfanylthiadiazole?
The canonical SMILES for 4-(chloromethyl)-5-methylsulfanylthiadiazole is CSc1snnc1CCl.
What is the InChIKey of 4-(chloromethyl)-5-methylsulfanylthiadiazole?
The InChIKey is BYUSDRWNPHSWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClN2S2/c1-8-4-3(2-5)6-7-9-4/h2H2,1H3.
What are the key properties of 4-(chloromethyl)-5-methylsulfanylthiadiazole?
4-(chloromethyl)-5-methylsulfanylthiadiazole has a molecular weight of 180.69 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-methylsulfanylthiadiazole is sourced from PubChem (CID 141307553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).