2-(1-chloroethyl)-5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazole

C11H17ClN2OS — CID 103167250

IUPAC2-(1-chloroethyl)-5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazole
SMILESCCOC1CC(Cc2nnc(C(C)Cl)s2)C1
InChIInChI=1S/C11H17ClN2OS/c1-3-15-9-4-8(5-9)6-10-13-14-11(16-10)7(2)12/h7-9H,3-6H2,1-2H3
InChIKeyWBDWUKFHWKCRJZ-UHFFFAOYSA-N
MW260.79 g/mol
LogP3.20
Rot. Bonds5

About 2-(1-chloroethyl)-5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazole

2-(1-chloroethyl)-5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazole (PubChem CID 103167250) has the molecular formula C11H17ClN2OS and a molecular weight of 260.79 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazole
PubChem CID103167250
Molecular FormulaC11H17ClN2OS
Molecular Weight260.79 g/mol
Exact Mass260.08
IUPAC Name2-(1-chloroethyl)-5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazole
SMILESCCOC1CC(Cc2nnc(C(C)Cl)s2)C1
InChIInChI=1S/C11H17ClN2OS/c1-3-15-9-4-8(5-9)6-10-13-14-11(16-10)7(2)12/h7-9H,3-6H2,1-2H3
InChIKeyWBDWUKFHWKCRJZ-UHFFFAOYSA-N
XLogP3.20
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.79
LogP ≤ 53.20
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-(1-chloroethyl)-5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-(1-chloroethyl)-5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazole (CID 103167250) is 2-(1-chloroethyl)-5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(1-chloroethyl)-5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazole is CCOC1CC(Cc2nnc(C(C)Cl)s2)C1.
What is the InChIKey of 2-(1-chloroethyl)-5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazole?
The InChIKey is WBDWUKFHWKCRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2OS/c1-3-15-9-4-8(5-9)6-10-13-14-11(16-10)7(2)12/h7-9H,3-6H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazole?
2-(1-chloroethyl)-5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazole has a molecular weight of 260.79 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 103167250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).