5-(2-chloro-3-methoxypropyl)-3-propan-2-yl-1,2,4-thiadiazole

C9H15ClN2OS — CID 65280621

IUPAC5-(2-chloro-3-methoxypropyl)-3-propan-2-yl-1,2,4-thiadiazole
SMILESCOCC(Cl)Cc1nc(C(C)C)ns1
InChIInChI=1S/C9H15ClN2OS/c1-6(2)9-11-8(14-12-9)4-7(10)5-13-3/h6-7H,4-5H2,1-3H3
InChIKeyBTKFCOMVTJUPGJ-UHFFFAOYSA-N
MW234.75 g/mol
LogP2.46
Rot. Bonds5

About 5-(2-chloro-3-methoxypropyl)-3-propan-2-yl-1,2,4-thiadiazole

5-(2-chloro-3-methoxypropyl)-3-propan-2-yl-1,2,4-thiadiazole (PubChem CID 65280621) has the molecular formula C9H15ClN2OS and a molecular weight of 234.75 g/mol. Its IUPAC name is 5-(2-chloro-3-methoxypropyl)-3-propan-2-yl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(2-chloro-3-methoxypropyl)-3-propan-2-yl-1,2,4-thiadiazole
PubChem CID65280621
Molecular FormulaC9H15ClN2OS
Molecular Weight234.75 g/mol
Exact Mass234.06
IUPAC Name5-(2-chloro-3-methoxypropyl)-3-propan-2-yl-1,2,4-thiadiazole
SMILESCOCC(Cl)Cc1nc(C(C)C)ns1
InChIInChI=1S/C9H15ClN2OS/c1-6(2)9-11-8(14-12-9)4-7(10)5-13-3/h6-7H,4-5H2,1-3H3
InChIKeyBTKFCOMVTJUPGJ-UHFFFAOYSA-N
XLogP2.46
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.75
LogP ≤ 52.46
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 5-(2-chloro-3-methoxypropyl)-3-propan-2-yl-1,2,4-thiadiazole?
The IUPAC name of 5-(2-chloro-3-methoxypropyl)-3-propan-2-yl-1,2,4-thiadiazole (CID 65280621) is 5-(2-chloro-3-methoxypropyl)-3-propan-2-yl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(2-chloro-3-methoxypropyl)-3-propan-2-yl-1,2,4-thiadiazole?
The canonical SMILES for 5-(2-chloro-3-methoxypropyl)-3-propan-2-yl-1,2,4-thiadiazole is COCC(Cl)Cc1nc(C(C)C)ns1.
What is the InChIKey of 5-(2-chloro-3-methoxypropyl)-3-propan-2-yl-1,2,4-thiadiazole?
The InChIKey is BTKFCOMVTJUPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2OS/c1-6(2)9-11-8(14-12-9)4-7(10)5-13-3/h6-7H,4-5H2,1-3H3.
What are the key properties of 5-(2-chloro-3-methoxypropyl)-3-propan-2-yl-1,2,4-thiadiazole?
5-(2-chloro-3-methoxypropyl)-3-propan-2-yl-1,2,4-thiadiazole has a molecular weight of 234.75 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-3-methoxypropyl)-3-propan-2-yl-1,2,4-thiadiazole is sourced from PubChem (CID 65280621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).