2-(3-chloropropyl)-5-(2-methylbutyl)-1,3,4-thiadiazole

C10H17ClN2S — CID 114877322

IUPAC2-(3-chloropropyl)-5-(2-methylbutyl)-1,3,4-thiadiazole
SMILESCCC(C)Cc1nnc(CCCCl)s1
InChIInChI=1S/C10H17ClN2S/c1-3-8(2)7-10-13-12-9(14-10)5-4-6-11/h8H,3-7H2,1-2H3
InChIKeyXFVUOHUXWWRQCA-UHFFFAOYSA-N
MW232.78 g/mol
LogP3.30
Rot. Bonds6

About 2-(3-chloropropyl)-5-(2-methylbutyl)-1,3,4-thiadiazole

2-(3-chloropropyl)-5-(2-methylbutyl)-1,3,4-thiadiazole (PubChem CID 114877322) has the molecular formula C10H17ClN2S and a molecular weight of 232.78 g/mol. Its IUPAC name is 2-(3-chloropropyl)-5-(2-methylbutyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-chloropropyl)-5-(2-methylbutyl)-1,3,4-thiadiazole
PubChem CID114877322
Molecular FormulaC10H17ClN2S
Molecular Weight232.78 g/mol
Exact Mass232.08
IUPAC Name2-(3-chloropropyl)-5-(2-methylbutyl)-1,3,4-thiadiazole
SMILESCCC(C)Cc1nnc(CCCCl)s1
InChIInChI=1S/C10H17ClN2S/c1-3-8(2)7-10-13-12-9(14-10)5-4-6-11/h8H,3-7H2,1-2H3
InChIKeyXFVUOHUXWWRQCA-UHFFFAOYSA-N
XLogP3.30
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.78
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-chloropropyl)-5-(2-methylbutyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(3-chloropropyl)-5-(2-methylbutyl)-1,3,4-thiadiazole (CID 114877322) is 2-(3-chloropropyl)-5-(2-methylbutyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-chloropropyl)-5-(2-methylbutyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-chloropropyl)-5-(2-methylbutyl)-1,3,4-thiadiazole is CCC(C)Cc1nnc(CCCCl)s1.
What is the InChIKey of 2-(3-chloropropyl)-5-(2-methylbutyl)-1,3,4-thiadiazole?
The InChIKey is XFVUOHUXWWRQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN2S/c1-3-8(2)7-10-13-12-9(14-10)5-4-6-11/h8H,3-7H2,1-2H3.
What are the key properties of 2-(3-chloropropyl)-5-(2-methylbutyl)-1,3,4-thiadiazole?
2-(3-chloropropyl)-5-(2-methylbutyl)-1,3,4-thiadiazole has a molecular weight of 232.78 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-5-(2-methylbutyl)-1,3,4-thiadiazole is sourced from PubChem (CID 114877322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).