2-(1-chloroethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole

C9H14ClN3OS — CID 106957414

IUPAC2-(1-chloroethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole
SMILESCC(Cl)c1nnc(N2CCCSCC2)o1
InChIInChI=1S/C9H14ClN3OS/c1-7(10)8-11-12-9(14-8)13-3-2-5-15-6-4-13/h7H,2-6H2,1H3
InChIKeyRYXJYRZPRAZPHN-UHFFFAOYSA-N
MW247.75 g/mol
LogP2.31
Rot. Bonds2

About 2-(1-chloroethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole

2-(1-chloroethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole (PubChem CID 106957414) has the molecular formula C9H14ClN3OS and a molecular weight of 247.75 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole
PubChem CID106957414
Molecular FormulaC9H14ClN3OS
Molecular Weight247.75 g/mol
Exact Mass247.05
IUPAC Name2-(1-chloroethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole
SMILESCC(Cl)c1nnc(N2CCCSCC2)o1
InChIInChI=1S/C9H14ClN3OS/c1-7(10)8-11-12-9(14-8)13-3-2-5-15-6-4-13/h7H,2-6H2,1H3
InChIKeyRYXJYRZPRAZPHN-UHFFFAOYSA-N
XLogP2.31
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1-chloroethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole (CID 106957414) is 2-(1-chloroethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-chloroethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole is CC(Cl)c1nnc(N2CCCSCC2)o1.
What is the InChIKey of 2-(1-chloroethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole?
The InChIKey is RYXJYRZPRAZPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3OS/c1-7(10)8-11-12-9(14-8)13-3-2-5-15-6-4-13/h7H,2-6H2,1H3.
What are the key properties of 2-(1-chloroethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole?
2-(1-chloroethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole has a molecular weight of 247.75 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 106957414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).