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

C9H15ClN2OS — CID 103284550

IUPAC2-(chloromethyl)-5-(2-methylpentoxy)-1,3,4-thiadiazole
SMILESCCCC(C)COc1nnc(CCl)s1
InChIInChI=1S/C9H15ClN2OS/c1-3-4-7(2)6-13-9-12-11-8(5-10)14-9/h7H,3-6H2,1-2H3
InChIKeyDSWNKFLRBLCSNJ-UHFFFAOYSA-N
MW234.75 g/mol
LogP3.09
Rot. Bonds6

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

2-(chloromethyl)-5-(2-methylpentoxy)-1,3,4-thiadiazole (PubChem CID 103284550) has the molecular formula C9H15ClN2OS and a molecular weight of 234.75 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(2-methylpentoxy)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(2-methylpentoxy)-1,3,4-thiadiazole
PubChem CID103284550
Molecular FormulaC9H15ClN2OS
Molecular Weight234.75 g/mol
Exact Mass234.06
IUPAC Name2-(chloromethyl)-5-(2-methylpentoxy)-1,3,4-thiadiazole
SMILESCCCC(C)COc1nnc(CCl)s1
InChIInChI=1S/C9H15ClN2OS/c1-3-4-7(2)6-13-9-12-11-8(5-10)14-9/h7H,3-6H2,1-2H3
InChIKeyDSWNKFLRBLCSNJ-UHFFFAOYSA-N
XLogP3.09
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.75
LogP ≤ 53.09
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-methylpentoxy)-1,3,4-thiadiazole?
The IUPAC name of 2-(chloromethyl)-5-(2-methylpentoxy)-1,3,4-thiadiazole (CID 103284550) is 2-(chloromethyl)-5-(2-methylpentoxy)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-(2-methylpentoxy)-1,3,4-thiadiazole?
The canonical SMILES for 2-(chloromethyl)-5-(2-methylpentoxy)-1,3,4-thiadiazole is CCCC(C)COc1nnc(CCl)s1.
What is the InChIKey of 2-(chloromethyl)-5-(2-methylpentoxy)-1,3,4-thiadiazole?
The InChIKey is DSWNKFLRBLCSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2OS/c1-3-4-7(2)6-13-9-12-11-8(5-10)14-9/h7H,3-6H2,1-2H3.
What are the key properties of 2-(chloromethyl)-5-(2-methylpentoxy)-1,3,4-thiadiazole?
2-(chloromethyl)-5-(2-methylpentoxy)-1,3,4-thiadiazole has a molecular weight of 234.75 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(2-methylpentoxy)-1,3,4-thiadiazole is sourced from PubChem (CID 103284550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).