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

C8H13ClN2OS — CID 103022718

IUPAC2-(chloromethyl)-5-(2-methoxy-2-methylpropyl)-1,3,4-thiadiazole
SMILESCOC(C)(C)Cc1nnc(CCl)s1
InChIInChI=1S/C8H13ClN2OS/c1-8(2,12-3)4-6-10-11-7(5-9)13-6/h4-5H2,1-3H3
InChIKeyVKGDMHAXSHQVLY-UHFFFAOYSA-N
MW220.72 g/mol
LogP2.24
Rot. Bonds4

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

2-(chloromethyl)-5-(2-methoxy-2-methylpropyl)-1,3,4-thiadiazole (PubChem CID 103022718) has the molecular formula C8H13ClN2OS and a molecular weight of 220.72 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(2-methoxy-2-methylpropyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(2-methoxy-2-methylpropyl)-1,3,4-thiadiazole
PubChem CID103022718
Molecular FormulaC8H13ClN2OS
Molecular Weight220.72 g/mol
Exact Mass220.04
IUPAC Name2-(chloromethyl)-5-(2-methoxy-2-methylpropyl)-1,3,4-thiadiazole
SMILESCOC(C)(C)Cc1nnc(CCl)s1
InChIInChI=1S/C8H13ClN2OS/c1-8(2,12-3)4-6-10-11-7(5-9)13-6/h4-5H2,1-3H3
InChIKeyVKGDMHAXSHQVLY-UHFFFAOYSA-N
XLogP2.24
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.72
LogP ≤ 52.24
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-(2-methoxy-2-methylpropyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(chloromethyl)-5-(2-methoxy-2-methylpropyl)-1,3,4-thiadiazole (CID 103022718) is 2-(chloromethyl)-5-(2-methoxy-2-methylpropyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-(2-methoxy-2-methylpropyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(chloromethyl)-5-(2-methoxy-2-methylpropyl)-1,3,4-thiadiazole is COC(C)(C)Cc1nnc(CCl)s1.
What is the InChIKey of 2-(chloromethyl)-5-(2-methoxy-2-methylpropyl)-1,3,4-thiadiazole?
The InChIKey is VKGDMHAXSHQVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2OS/c1-8(2,12-3)4-6-10-11-7(5-9)13-6/h4-5H2,1-3H3.
What are the key properties of 2-(chloromethyl)-5-(2-methoxy-2-methylpropyl)-1,3,4-thiadiazole?
2-(chloromethyl)-5-(2-methoxy-2-methylpropyl)-1,3,4-thiadiazole has a molecular weight of 220.72 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(2-methoxy-2-methylpropyl)-1,3,4-thiadiazole is sourced from PubChem (CID 103022718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).