[4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]thiomorpholin-3-yl]methanol

C8H12ClN3O2S — CID 131052547

IUPAC[4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]thiomorpholin-3-yl]methanol
SMILESOCC1CSCCN1c1nnc(CCl)o1
InChIInChI=1S/C8H12ClN3O2S/c9-3-7-10-11-8(14-7)12-1-2-15-5-6(12)4-13/h6,13H,1-5H2
InChIKeyILURMVPESHGLCX-UHFFFAOYSA-N
MW249.72 g/mol
LogP0.72
Rot. Bonds3

About [4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]thiomorpholin-3-yl]methanol

[4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]thiomorpholin-3-yl]methanol (PubChem CID 131052547) has the molecular formula C8H12ClN3O2S and a molecular weight of 249.72 g/mol. Its IUPAC name is [4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]thiomorpholin-3-yl]methanol.

Molecular Properties

Compound Name[4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]thiomorpholin-3-yl]methanol
PubChem CID131052547
Molecular FormulaC8H12ClN3O2S
Molecular Weight249.72 g/mol
Exact Mass249.03
IUPAC Name[4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]thiomorpholin-3-yl]methanol
SMILESOCC1CSCCN1c1nnc(CCl)o1
InChIInChI=1S/C8H12ClN3O2S/c9-3-7-10-11-8(14-7)12-1-2-15-5-6(12)4-13/h6,13H,1-5H2
InChIKeyILURMVPESHGLCX-UHFFFAOYSA-N
XLogP0.72
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.72
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-[5-(3-methylsulfonylthiomorpholin-4-yl)-1,3,4-oxadiazol-2-yl]methanamine
CID 106962731
[4-(2-chloropyrimidin-4-yl)thiomorpholin-3-yl]methanol
CID 130951943
[4-[5-(2-aminoethyl)-1,3,4-oxadiazol-2-yl]morpholin-3-yl]methanol
CID 106965563
2-methyl-N-[[5-(3-methylsulfonylthiomorpholin-4-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 106962739
2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole
CID 106957150
1-[5-(2,3-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 106965066
2-(chloromethyl)-5-(4-methylsulfonylpiperazin-1-yl)-1,3,4-oxadiazole
CID 106957650
2-[3-(hydroxymethyl)thiomorpholin-4-yl]acetic acid
CID 130834958
1-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-3-methylpyrrolidin-3-ol
CID 106958843
[1-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]piperidin-4-yl]methanol
CID 106956508
[4-[(4-bromothiophen-2-yl)methyl]thiomorpholin-3-yl]methanol
CID 131115045
[4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-5-methylmorpholin-2-yl]methanol
CID 106958218

Frequently Asked Questions

What is the IUPAC name of [4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]thiomorpholin-3-yl]methanol?
The IUPAC name of [4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]thiomorpholin-3-yl]methanol (CID 131052547) is [4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]thiomorpholin-3-yl]methanol.
What is the SMILES notation for [4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]thiomorpholin-3-yl]methanol?
The canonical SMILES for [4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]thiomorpholin-3-yl]methanol is OCC1CSCCN1c1nnc(CCl)o1.
What is the InChIKey of [4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]thiomorpholin-3-yl]methanol?
The InChIKey is ILURMVPESHGLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O2S/c9-3-7-10-11-8(14-7)12-1-2-15-5-6(12)4-13/h6,13H,1-5H2.
What are the key properties of [4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]thiomorpholin-3-yl]methanol?
[4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]thiomorpholin-3-yl]methanol has a molecular weight of 249.72 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]thiomorpholin-3-yl]methanol is sourced from PubChem (CID 131052547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).