2-(chloromethyl)-5-(3-methoxy-3-methylbutoxy)-1,3,4-thiadiazole

C9H15ClN2O2S — CID 106666386

IUPAC2-(chloromethyl)-5-(3-methoxy-3-methylbutoxy)-1,3,4-thiadiazole
SMILESCOC(C)(C)CCOc1nnc(CCl)s1
InChIInChI=1S/C9H15ClN2O2S/c1-9(2,13-3)4-5-14-8-12-11-7(6-10)15-8/h4-6H2,1-3H3
InChIKeyLWNSQFJTHHIMNV-UHFFFAOYSA-N
MW250.75 g/mol
LogP2.47
Rot. Bonds6

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

2-(chloromethyl)-5-(3-methoxy-3-methylbutoxy)-1,3,4-thiadiazole (PubChem CID 106666386) has the molecular formula C9H15ClN2O2S and a molecular weight of 250.75 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(3-methoxy-3-methylbutoxy)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(3-methoxy-3-methylbutoxy)-1,3,4-thiadiazole
PubChem CID106666386
Molecular FormulaC9H15ClN2O2S
Molecular Weight250.75 g/mol
Exact Mass250.05
IUPAC Name2-(chloromethyl)-5-(3-methoxy-3-methylbutoxy)-1,3,4-thiadiazole
SMILESCOC(C)(C)CCOc1nnc(CCl)s1
InChIInChI=1S/C9H15ClN2O2S/c1-9(2,13-3)4-5-14-8-12-11-7(6-10)15-8/h4-6H2,1-3H3
InChIKeyLWNSQFJTHHIMNV-UHFFFAOYSA-N
XLogP2.47
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.75
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-methoxy-3-methylbutoxy)-1,3,4-thiadiazole?
The IUPAC name of 2-(chloromethyl)-5-(3-methoxy-3-methylbutoxy)-1,3,4-thiadiazole (CID 106666386) is 2-(chloromethyl)-5-(3-methoxy-3-methylbutoxy)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-(3-methoxy-3-methylbutoxy)-1,3,4-thiadiazole?
The canonical SMILES for 2-(chloromethyl)-5-(3-methoxy-3-methylbutoxy)-1,3,4-thiadiazole is COC(C)(C)CCOc1nnc(CCl)s1.
What is the InChIKey of 2-(chloromethyl)-5-(3-methoxy-3-methylbutoxy)-1,3,4-thiadiazole?
The InChIKey is LWNSQFJTHHIMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2O2S/c1-9(2,13-3)4-5-14-8-12-11-7(6-10)15-8/h4-6H2,1-3H3.
What are the key properties of 2-(chloromethyl)-5-(3-methoxy-3-methylbutoxy)-1,3,4-thiadiazole?
2-(chloromethyl)-5-(3-methoxy-3-methylbutoxy)-1,3,4-thiadiazole has a molecular weight of 250.75 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(3-methoxy-3-methylbutoxy)-1,3,4-thiadiazole is sourced from PubChem (CID 106666386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).