5-(1-chloroethyl)-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazol-2-amine

C9H16ClN3O2S — CID 106958501

IUPAC5-(1-chloroethyl)-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazol-2-amine
SMILESCC(Cl)c1nnc(NCCC(C)S(C)=O)o1
InChIInChI=1S/C9H16ClN3O2S/c1-6(16(3)14)4-5-11-9-13-12-8(15-9)7(2)10/h6-7H,4-5H2,1-3H3,(H,11,13)
InChIKeyAMLHJKXYDQQUMD-UHFFFAOYSA-N
MW265.77 g/mol
LogP1.94
Rot. Bonds6

About 5-(1-chloroethyl)-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazol-2-amine

5-(1-chloroethyl)-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106958501) has the molecular formula C9H16ClN3O2S and a molecular weight of 265.77 g/mol. Its IUPAC name is 5-(1-chloroethyl)-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(1-chloroethyl)-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazol-2-amine
PubChem CID106958501
Molecular FormulaC9H16ClN3O2S
Molecular Weight265.77 g/mol
Exact Mass265.07
IUPAC Name5-(1-chloroethyl)-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazol-2-amine
SMILESCC(Cl)c1nnc(NCCC(C)S(C)=O)o1
InChIInChI=1S/C9H16ClN3O2S/c1-6(16(3)14)4-5-11-9-13-12-8(15-9)7(2)10/h6-7H,4-5H2,1-3H3,(H,11,13)
InChIKeyAMLHJKXYDQQUMD-UHFFFAOYSA-N
XLogP1.94
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(1-chloroethyl)-N-(2-ethylsulfinylethyl)-1,3,4-oxadiazol-2-amine
CID 106958642
5-(methylaminomethyl)-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazol-2-amine
CID 106964576
5-(1-chloroethyl)-N-pentyl-1,3,4-oxadiazol-2-amine
CID 106958884
5-(1-chloroethyl)-N-decyl-1,3,4-oxadiazol-2-amine
CID 106958258
5-(1-chloroethyl)-N-(2-cyclopropylethyl)-1,3,4-oxadiazol-2-amine
CID 106958030
5-(1-chloroethyl)-N-(3-methyl-2-propan-2-ylbutyl)-1,3,4-oxadiazol-2-amine
CID 106958769
5-(1-chloroethyl)-N-(2-pyridin-4-ylethyl)-1,3,4-oxadiazol-2-amine
CID 106956807
N-tert-butyl-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106956306
5-(1-chloroethyl)-N-[2-(5-chlorothiophen-2-yl)ethyl]-1,3,4-oxadiazol-2-amine
CID 106052182
N-(2-methylsulfinylethyl)-5-[1-(propylamino)ethyl]-1,3,4-oxadiazol-2-amine
CID 106964952
5-(1-chloroethyl)-N-(2-cyclopropylpropyl)-1,3,4-oxadiazol-2-amine
CID 106958531
4-[[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106384425

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(1-chloroethyl)-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazol-2-amine (CID 106958501) is 5-(1-chloroethyl)-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(1-chloroethyl)-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(1-chloroethyl)-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazol-2-amine is CC(Cl)c1nnc(NCCC(C)S(C)=O)o1.
What is the InChIKey of 5-(1-chloroethyl)-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is AMLHJKXYDQQUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3O2S/c1-6(16(3)14)4-5-11-9-13-12-8(15-9)7(2)10/h6-7H,4-5H2,1-3H3,(H,11,13).
What are the key properties of 5-(1-chloroethyl)-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazol-2-amine?
5-(1-chloroethyl)-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 265.77 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106958501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).