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

C10H15ClN2OS — CID 103558506

IUPAC2-(2-chloroethyl)-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole
SMILESCOC1(Cc2nnc(CCCl)s2)CCC1
InChIInChI=1S/C10H15ClN2OS/c1-14-10(4-2-5-10)7-9-13-12-8(15-9)3-6-11/h2-7H2,1H3
InChIKeyAGTFCCVNRBBYLB-UHFFFAOYSA-N
MW246.76 g/mol
LogP2.43
Rot. Bonds5

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

2-(2-chloroethyl)-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole (PubChem CID 103558506) has the molecular formula C10H15ClN2OS and a molecular weight of 246.76 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole
PubChem CID103558506
Molecular FormulaC10H15ClN2OS
Molecular Weight246.76 g/mol
Exact Mass246.06
IUPAC Name2-(2-chloroethyl)-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole
SMILESCOC1(Cc2nnc(CCCl)s2)CCC1
InChIInChI=1S/C10H15ClN2OS/c1-14-10(4-2-5-10)7-9-13-12-8(15-9)3-6-11/h2-7H2,1H3
InChIKeyAGTFCCVNRBBYLB-UHFFFAOYSA-N
XLogP2.43
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.76
LogP ≤ 52.43
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-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-(2-chloroethyl)-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole (CID 103558506) is 2-(2-chloroethyl)-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(2-chloroethyl)-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole is COC1(Cc2nnc(CCCl)s2)CCC1.
What is the InChIKey of 2-(2-chloroethyl)-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole?
The InChIKey is AGTFCCVNRBBYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2OS/c1-14-10(4-2-5-10)7-9-13-12-8(15-9)3-6-11/h2-7H2,1H3.
What are the key properties of 2-(2-chloroethyl)-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole?
2-(2-chloroethyl)-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole has a molecular weight of 246.76 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 103558506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).