3-chloro-4-(4-methylphenoxy)-1,2,5-thiadiazole

C9H7ClN2OS — CID 15050039

IUPAC3-chloro-4-(4-methylphenoxy)-1,2,5-thiadiazole
SMILESCc1ccc(Oc2nsnc2Cl)cc1
InChIInChI=1S/C9H7ClN2OS/c1-6-2-4-7(5-3-6)13-9-8(10)11-14-12-9/h2-5H,1H3
InChIKeyBYXYWMPXIHQDFB-UHFFFAOYSA-N
MW226.69 g/mol
LogP3.29
Rot. Bonds2

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

3-chloro-4-(4-methylphenoxy)-1,2,5-thiadiazole (PubChem CID 15050039) has the molecular formula C9H7ClN2OS and a molecular weight of 226.69 g/mol. Its IUPAC name is 3-chloro-4-(4-methylphenoxy)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-chloro-4-(4-methylphenoxy)-1,2,5-thiadiazole
PubChem CID15050039
Molecular FormulaC9H7ClN2OS
Molecular Weight226.69 g/mol
Exact Mass226.00
IUPAC Name3-chloro-4-(4-methylphenoxy)-1,2,5-thiadiazole
SMILESCc1ccc(Oc2nsnc2Cl)cc1
InChIInChI=1S/C9H7ClN2OS/c1-6-2-4-7(5-3-6)13-9-8(10)11-14-12-9/h2-5H,1H3
InChIKeyBYXYWMPXIHQDFB-UHFFFAOYSA-N
XLogP3.29
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.69
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-methylphenoxy)-1,2,5-thiadiazole?
The IUPAC name of 3-chloro-4-(4-methylphenoxy)-1,2,5-thiadiazole (CID 15050039) is 3-chloro-4-(4-methylphenoxy)-1,2,5-thiadiazole.
What is the SMILES notation for 3-chloro-4-(4-methylphenoxy)-1,2,5-thiadiazole?
The canonical SMILES for 3-chloro-4-(4-methylphenoxy)-1,2,5-thiadiazole is Cc1ccc(Oc2nsnc2Cl)cc1.
What is the InChIKey of 3-chloro-4-(4-methylphenoxy)-1,2,5-thiadiazole?
The InChIKey is BYXYWMPXIHQDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2OS/c1-6-2-4-7(5-3-6)13-9-8(10)11-14-12-9/h2-5H,1H3.
What are the key properties of 3-chloro-4-(4-methylphenoxy)-1,2,5-thiadiazole?
3-chloro-4-(4-methylphenoxy)-1,2,5-thiadiazole has a molecular weight of 226.69 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-methylphenoxy)-1,2,5-thiadiazole is sourced from PubChem (CID 15050039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).