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

C11H17ClN2OS — CID 103167254

IUPAC2-(2-chloroethyl)-5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazole
SMILESCCOC1CC(Cc2nnc(CCCl)s2)C1
InChIInChI=1S/C11H17ClN2OS/c1-2-15-9-5-8(6-9)7-11-14-13-10(16-11)3-4-12/h8-9H,2-7H2,1H3
InChIKeyKPZMJJNVDFUXAH-UHFFFAOYSA-N
MW260.79 g/mol
LogP2.68
Rot. Bonds6

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

2-(2-chloroethyl)-5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazole (PubChem CID 103167254) has the molecular formula C11H17ClN2OS and a molecular weight of 260.79 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazole
PubChem CID103167254
Molecular FormulaC11H17ClN2OS
Molecular Weight260.79 g/mol
Exact Mass260.08
IUPAC Name2-(2-chloroethyl)-5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazole
SMILESCCOC1CC(Cc2nnc(CCCl)s2)C1
InChIInChI=1S/C11H17ClN2OS/c1-2-15-9-5-8(6-9)7-11-14-13-10(16-11)3-4-12/h8-9H,2-7H2,1H3
InChIKeyKPZMJJNVDFUXAH-UHFFFAOYSA-N
XLogP2.68
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.79
LogP ≤ 52.68
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-(2-chloroethyl)-5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-(2-chloroethyl)-5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazole (CID 103167254) is 2-(2-chloroethyl)-5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(2-chloroethyl)-5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazole is CCOC1CC(Cc2nnc(CCCl)s2)C1.
What is the InChIKey of 2-(2-chloroethyl)-5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazole?
The InChIKey is KPZMJJNVDFUXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2OS/c1-2-15-9-5-8(6-9)7-11-14-13-10(16-11)3-4-12/h8-9H,2-7H2,1H3.
What are the key properties of 2-(2-chloroethyl)-5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazole?
2-(2-chloroethyl)-5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazole has a molecular weight of 260.79 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 103167254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).