2-(chloromethyl)-5-(2-propoxyphenoxy)-1,3,4-thiadiazole

C12H13ClN2O2S — CID 80619623

IUPAC2-(chloromethyl)-5-(2-propoxyphenoxy)-1,3,4-thiadiazole
SMILESCCCOc1ccccc1Oc1nnc(CCl)s1
InChIInChI=1S/C12H13ClN2O2S/c1-2-7-16-9-5-3-4-6-10(9)17-12-15-14-11(8-13)18-12/h3-6H,2,7-8H2,1H3
InChIKeyUQQFQMHXYFUJAV-UHFFFAOYSA-N
MW284.77 g/mol
LogP3.86
Rot. Bonds6

About 2-(chloromethyl)-5-(2-propoxyphenoxy)-1,3,4-thiadiazole

2-(chloromethyl)-5-(2-propoxyphenoxy)-1,3,4-thiadiazole (PubChem CID 80619623) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(2-propoxyphenoxy)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(2-propoxyphenoxy)-1,3,4-thiadiazole
PubChem CID80619623
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name2-(chloromethyl)-5-(2-propoxyphenoxy)-1,3,4-thiadiazole
SMILESCCCOc1ccccc1Oc1nnc(CCl)s1
InChIInChI=1S/C12H13ClN2O2S/c1-2-7-16-9-5-3-4-6-10(9)17-12-15-14-11(8-13)18-12/h3-6H,2,7-8H2,1H3
InChIKeyUQQFQMHXYFUJAV-UHFFFAOYSA-N
XLogP3.86
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-5-[2-(trifluoromethoxy)phenoxy]-1,3,4-thiadiazole
CID 113497443
2-(chloromethyl)-5-(4-ethoxyphenoxy)-1,3,4-thiadiazole
CID 80618575
1-(6-chlorohexoxy)-2-propoxybenzene
CID 63499119
1-(chloromethoxy)-2-propoxybenzene
CID 79530194
2-bromo-5-(2-ethoxyphenoxy)-1,3,4-thiadiazole
CID 64623652
2-(chloromethyl)-6-(2-propoxyphenoxy)pyridine
CID 62239879
2-(chloromethyl)-5-(4-propylphenoxy)-1,3,4-thiadiazole
CID 80618865
4-(chloromethyl)-2-(2-propoxyphenoxy)pyridine
CID 61268969
3-chloro-2-(chloromethyl)-6-(2-propoxyphenoxy)pyridine
CID 61268786
2-(2-tert-butyl-4-methylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole
CID 80618233
N-[[5-(2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80620017
1-(3-bromopropoxy)-2-propoxybenzene
CID 43135429

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-(2-propoxyphenoxy)-1,3,4-thiadiazole?
The IUPAC name of 2-(chloromethyl)-5-(2-propoxyphenoxy)-1,3,4-thiadiazole (CID 80619623) is 2-(chloromethyl)-5-(2-propoxyphenoxy)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-(2-propoxyphenoxy)-1,3,4-thiadiazole?
The canonical SMILES for 2-(chloromethyl)-5-(2-propoxyphenoxy)-1,3,4-thiadiazole is CCCOc1ccccc1Oc1nnc(CCl)s1.
What is the InChIKey of 2-(chloromethyl)-5-(2-propoxyphenoxy)-1,3,4-thiadiazole?
The InChIKey is UQQFQMHXYFUJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c1-2-7-16-9-5-3-4-6-10(9)17-12-15-14-11(8-13)18-12/h3-6H,2,7-8H2,1H3.
What are the key properties of 2-(chloromethyl)-5-(2-propoxyphenoxy)-1,3,4-thiadiazole?
2-(chloromethyl)-5-(2-propoxyphenoxy)-1,3,4-thiadiazole has a molecular weight of 284.77 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(2-propoxyphenoxy)-1,3,4-thiadiazole is sourced from PubChem (CID 80619623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).