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

C13H14Cl2N2OS — CID 80618583

IUPAC2-(chloromethyl)-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazole
SMILESCc1cc(Cl)c(C(C)C)cc1Oc1nnc(CCl)s1
InChIInChI=1S/C13H14Cl2N2OS/c1-7(2)9-5-11(8(3)4-10(9)15)18-13-17-16-12(6-14)19-13/h4-5,7H,6H2,1-3H3
InChIKeyLUKYKCKDAVQNIA-UHFFFAOYSA-N
MW317.24 g/mol
LogP5.15
Rot. Bonds4

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

2-(chloromethyl)-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazole (PubChem CID 80618583) has the molecular formula C13H14Cl2N2OS and a molecular weight of 317.24 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazole
PubChem CID80618583
Molecular FormulaC13H14Cl2N2OS
Molecular Weight317.24 g/mol
Exact Mass316.02
IUPAC Name2-(chloromethyl)-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazole
SMILESCc1cc(Cl)c(C(C)C)cc1Oc1nnc(CCl)s1
InChIInChI=1S/C13H14Cl2N2OS/c1-7(2)9-5-11(8(3)4-10(9)15)18-13-17-16-12(6-14)19-13/h4-5,7H,6H2,1-3H3
InChIKeyLUKYKCKDAVQNIA-UHFFFAOYSA-N
XLogP5.15
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.24
LogP ≤ 55.15
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 2-(chloromethyl)-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazole?
The IUPAC name of 2-(chloromethyl)-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazole (CID 80618583) is 2-(chloromethyl)-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazole?
The canonical SMILES for 2-(chloromethyl)-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazole is Cc1cc(Cl)c(C(C)C)cc1Oc1nnc(CCl)s1.
What is the InChIKey of 2-(chloromethyl)-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazole?
The InChIKey is LUKYKCKDAVQNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2OS/c1-7(2)9-5-11(8(3)4-10(9)15)18-13-17-16-12(6-14)19-13/h4-5,7H,6H2,1-3H3.
What are the key properties of 2-(chloromethyl)-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazole?
2-(chloromethyl)-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazole has a molecular weight of 317.24 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazole is sourced from PubChem (CID 80618583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).