2-(3-chloro-5-methylphenyl)-5-iodo-1,3,4-thiadiazole

C9H6ClIN2S — CID 81325218

IUPAC2-(3-chloro-5-methylphenyl)-5-iodo-1,3,4-thiadiazole
SMILESCc1cc(Cl)cc(-c2nnc(I)s2)c1
InChIInChI=1S/C9H6ClIN2S/c1-5-2-6(4-7(10)3-5)8-12-13-9(11)14-8/h2-4H,1H3
InChIKeyYWDZSFWCLNCIHP-UHFFFAOYSA-N
MW336.59 g/mol
LogP3.77
Rot. Bonds1

About 2-(3-chloro-5-methylphenyl)-5-iodo-1,3,4-thiadiazole

2-(3-chloro-5-methylphenyl)-5-iodo-1,3,4-thiadiazole (PubChem CID 81325218) has the molecular formula C9H6ClIN2S and a molecular weight of 336.59 g/mol. Its IUPAC name is 2-(3-chloro-5-methylphenyl)-5-iodo-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-chloro-5-methylphenyl)-5-iodo-1,3,4-thiadiazole
PubChem CID81325218
Molecular FormulaC9H6ClIN2S
Molecular Weight336.59 g/mol
Exact Mass335.90
IUPAC Name2-(3-chloro-5-methylphenyl)-5-iodo-1,3,4-thiadiazole
SMILESCc1cc(Cl)cc(-c2nnc(I)s2)c1
InChIInChI=1S/C9H6ClIN2S/c1-5-2-6(4-7(10)3-5)8-12-13-9(11)14-8/h2-4H,1H3
InChIKeyYWDZSFWCLNCIHP-UHFFFAOYSA-N
XLogP3.77
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.59
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-methylphenyl)-5-iodo-1,3,4-thiadiazole?
The IUPAC name of 2-(3-chloro-5-methylphenyl)-5-iodo-1,3,4-thiadiazole (CID 81325218) is 2-(3-chloro-5-methylphenyl)-5-iodo-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-chloro-5-methylphenyl)-5-iodo-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-chloro-5-methylphenyl)-5-iodo-1,3,4-thiadiazole is Cc1cc(Cl)cc(-c2nnc(I)s2)c1.
What is the InChIKey of 2-(3-chloro-5-methylphenyl)-5-iodo-1,3,4-thiadiazole?
The InChIKey is YWDZSFWCLNCIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClIN2S/c1-5-2-6(4-7(10)3-5)8-12-13-9(11)14-8/h2-4H,1H3.
What are the key properties of 2-(3-chloro-5-methylphenyl)-5-iodo-1,3,4-thiadiazole?
2-(3-chloro-5-methylphenyl)-5-iodo-1,3,4-thiadiazole has a molecular weight of 336.59 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-methylphenyl)-5-iodo-1,3,4-thiadiazole is sourced from PubChem (CID 81325218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).