3-chloro-4-(5-methyl-2-propan-2-ylphenoxy)-1,2,5-thiadiazole

C12H13ClN2OS — CID 54915401

IUPAC3-chloro-4-(5-methyl-2-propan-2-ylphenoxy)-1,2,5-thiadiazole
SMILESCc1ccc(C(C)C)c(Oc2nsnc2Cl)c1
InChIInChI=1S/C12H13ClN2OS/c1-7(2)9-5-4-8(3)6-10(9)16-12-11(13)14-17-15-12/h4-7H,1-3H3
InChIKeyDBDMCWCGRYNFMF-UHFFFAOYSA-N
MW268.77 g/mol
LogP4.42
Rot. Bonds3

About 3-chloro-4-(5-methyl-2-propan-2-ylphenoxy)-1,2,5-thiadiazole

3-chloro-4-(5-methyl-2-propan-2-ylphenoxy)-1,2,5-thiadiazole (PubChem CID 54915401) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 3-chloro-4-(5-methyl-2-propan-2-ylphenoxy)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-chloro-4-(5-methyl-2-propan-2-ylphenoxy)-1,2,5-thiadiazole
PubChem CID54915401
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name3-chloro-4-(5-methyl-2-propan-2-ylphenoxy)-1,2,5-thiadiazole
SMILESCc1ccc(C(C)C)c(Oc2nsnc2Cl)c1
InChIInChI=1S/C12H13ClN2OS/c1-7(2)9-5-4-8(3)6-10(9)16-12-11(13)14-17-15-12/h4-7H,1-3H3
InChIKeyDBDMCWCGRYNFMF-UHFFFAOYSA-N
XLogP4.42
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(5-methyl-2-propan-2-ylphenoxy)-1,2,5-thiadiazole?
The IUPAC name of 3-chloro-4-(5-methyl-2-propan-2-ylphenoxy)-1,2,5-thiadiazole (CID 54915401) is 3-chloro-4-(5-methyl-2-propan-2-ylphenoxy)-1,2,5-thiadiazole.
What is the SMILES notation for 3-chloro-4-(5-methyl-2-propan-2-ylphenoxy)-1,2,5-thiadiazole?
The canonical SMILES for 3-chloro-4-(5-methyl-2-propan-2-ylphenoxy)-1,2,5-thiadiazole is Cc1ccc(C(C)C)c(Oc2nsnc2Cl)c1.
What is the InChIKey of 3-chloro-4-(5-methyl-2-propan-2-ylphenoxy)-1,2,5-thiadiazole?
The InChIKey is DBDMCWCGRYNFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-7(2)9-5-4-8(3)6-10(9)16-12-11(13)14-17-15-12/h4-7H,1-3H3.
What are the key properties of 3-chloro-4-(5-methyl-2-propan-2-ylphenoxy)-1,2,5-thiadiazole?
3-chloro-4-(5-methyl-2-propan-2-ylphenoxy)-1,2,5-thiadiazole has a molecular weight of 268.77 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(5-methyl-2-propan-2-ylphenoxy)-1,2,5-thiadiazole is sourced from PubChem (CID 54915401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).