3-(3-tert-butylphenoxy)-4-chloro-1,2,5-thiadiazole

C12H13ClN2OS — CID 63505306

IUPAC3-(3-tert-butylphenoxy)-4-chloro-1,2,5-thiadiazole
SMILESCC(C)(C)c1cccc(Oc2nsnc2Cl)c1
InChIInChI=1S/C12H13ClN2OS/c1-12(2,3)8-5-4-6-9(7-8)16-11-10(13)14-17-15-11/h4-7H,1-3H3
InChIKeyRFABLHKESUSMIU-UHFFFAOYSA-N
MW268.77 g/mol
LogP4.28
Rot. Bonds2

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

3-(3-tert-butylphenoxy)-4-chloro-1,2,5-thiadiazole (PubChem CID 63505306) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 3-(3-tert-butylphenoxy)-4-chloro-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(3-tert-butylphenoxy)-4-chloro-1,2,5-thiadiazole
PubChem CID63505306
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name3-(3-tert-butylphenoxy)-4-chloro-1,2,5-thiadiazole
SMILESCC(C)(C)c1cccc(Oc2nsnc2Cl)c1
InChIInChI=1S/C12H13ClN2OS/c1-12(2,3)8-5-4-6-9(7-8)16-11-10(13)14-17-15-11/h4-7H,1-3H3
InChIKeyRFABLHKESUSMIU-UHFFFAOYSA-N
XLogP4.28
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butylphenoxy)-4-chloro-1,2,5-thiadiazole?
The IUPAC name of 3-(3-tert-butylphenoxy)-4-chloro-1,2,5-thiadiazole (CID 63505306) is 3-(3-tert-butylphenoxy)-4-chloro-1,2,5-thiadiazole.
What is the SMILES notation for 3-(3-tert-butylphenoxy)-4-chloro-1,2,5-thiadiazole?
The canonical SMILES for 3-(3-tert-butylphenoxy)-4-chloro-1,2,5-thiadiazole is CC(C)(C)c1cccc(Oc2nsnc2Cl)c1.
What is the InChIKey of 3-(3-tert-butylphenoxy)-4-chloro-1,2,5-thiadiazole?
The InChIKey is RFABLHKESUSMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-12(2,3)8-5-4-6-9(7-8)16-11-10(13)14-17-15-11/h4-7H,1-3H3.
What are the key properties of 3-(3-tert-butylphenoxy)-4-chloro-1,2,5-thiadiazole?
3-(3-tert-butylphenoxy)-4-chloro-1,2,5-thiadiazole has a molecular weight of 268.77 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butylphenoxy)-4-chloro-1,2,5-thiadiazole is sourced from PubChem (CID 63505306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).