2-(chloromethyl)-5-(2-methylthiolan-2-yl)-1,3,4-oxadiazole

C8H11ClN2OS — CID 81452666

IUPAC2-(chloromethyl)-5-(2-methylthiolan-2-yl)-1,3,4-oxadiazole
SMILESCC1(c2nnc(CCl)o2)CCCS1
InChIInChI=1S/C8H11ClN2OS/c1-8(3-2-4-13-8)7-11-10-6(5-9)12-7/h2-5H2,1H3
InChIKeyLIUNETPMXPKLKL-UHFFFAOYSA-N
MW218.71 g/mol
LogP2.55
Rot. Bonds2

About 2-(chloromethyl)-5-(2-methylthiolan-2-yl)-1,3,4-oxadiazole

2-(chloromethyl)-5-(2-methylthiolan-2-yl)-1,3,4-oxadiazole (PubChem CID 81452666) has the molecular formula C8H11ClN2OS and a molecular weight of 218.71 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(2-methylthiolan-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(2-methylthiolan-2-yl)-1,3,4-oxadiazole
PubChem CID81452666
Molecular FormulaC8H11ClN2OS
Molecular Weight218.71 g/mol
Exact Mass218.03
IUPAC Name2-(chloromethyl)-5-(2-methylthiolan-2-yl)-1,3,4-oxadiazole
SMILESCC1(c2nnc(CCl)o2)CCCS1
InChIInChI=1S/C8H11ClN2OS/c1-8(3-2-4-13-8)7-11-10-6(5-9)12-7/h2-5H2,1H3
InChIKeyLIUNETPMXPKLKL-UHFFFAOYSA-N
XLogP2.55
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.71
LogP ≤ 52.55
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-(chloromethyl)-5-(2-methylthiolan-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(chloromethyl)-5-(2-methylthiolan-2-yl)-1,3,4-oxadiazole (CID 81452666) is 2-(chloromethyl)-5-(2-methylthiolan-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-(2-methylthiolan-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(chloromethyl)-5-(2-methylthiolan-2-yl)-1,3,4-oxadiazole is CC1(c2nnc(CCl)o2)CCCS1.
What is the InChIKey of 2-(chloromethyl)-5-(2-methylthiolan-2-yl)-1,3,4-oxadiazole?
The InChIKey is LIUNETPMXPKLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2OS/c1-8(3-2-4-13-8)7-11-10-6(5-9)12-7/h2-5H2,1H3.
What are the key properties of 2-(chloromethyl)-5-(2-methylthiolan-2-yl)-1,3,4-oxadiazole?
2-(chloromethyl)-5-(2-methylthiolan-2-yl)-1,3,4-oxadiazole has a molecular weight of 218.71 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(2-methylthiolan-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 81452666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).