2-(diiodomethyl)-5-methylsulfanyl-1,3,4-oxadiazole

C4H4I2N2OS — CID 59896307

IUPAC2-(diiodomethyl)-5-methylsulfanyl-1,3,4-oxadiazole
SMILESCSc1nnc(C(I)I)o1
InChIInChI=1S/C4H4I2N2OS/c1-10-4-8-7-3(9-4)2(5)6/h2H,1H3
InChIKeyBAYSPLGGVQZNNF-UHFFFAOYSA-N
MW381.96 g/mol
LogP2.66
Rot. Bonds2

About 2-(diiodomethyl)-5-methylsulfanyl-1,3,4-oxadiazole

2-(diiodomethyl)-5-methylsulfanyl-1,3,4-oxadiazole (PubChem CID 59896307) has the molecular formula C4H4I2N2OS and a molecular weight of 381.96 g/mol. Its IUPAC name is 2-(diiodomethyl)-5-methylsulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(diiodomethyl)-5-methylsulfanyl-1,3,4-oxadiazole
PubChem CID59896307
Molecular FormulaC4H4I2N2OS
Molecular Weight381.96 g/mol
Exact Mass381.81
IUPAC Name2-(diiodomethyl)-5-methylsulfanyl-1,3,4-oxadiazole
SMILESCSc1nnc(C(I)I)o1
InChIInChI=1S/C4H4I2N2OS/c1-10-4-8-7-3(9-4)2(5)6/h2H,1H3
InChIKeyBAYSPLGGVQZNNF-UHFFFAOYSA-N
XLogP2.66
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.96
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)ethanamine;hydrochloride
CID 52995250
[(1S)-3-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butyl]azanium
CID 7514072
2-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butan-1-ol
CID 116995970
[2-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butyl]azanium
CID 4917220
[(1R)-2-(1H-indol-3-yl)-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]azanium
CID 7924294
3-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-amine
CID 39240460
4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butylazanium chloride
CID 44661017
4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol
CID 166491663
4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butan-1-amine;hydrochloride
CID 163331262
[(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]azanium
CID 2006912
ethane;4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol
CID 166491662
2-(1-adamantyl)-5-methylsulfanyl-1,3,4-oxadiazole
CID 86187028

Frequently Asked Questions

What is the IUPAC name of 2-(diiodomethyl)-5-methylsulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-(diiodomethyl)-5-methylsulfanyl-1,3,4-oxadiazole (CID 59896307) is 2-(diiodomethyl)-5-methylsulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(diiodomethyl)-5-methylsulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(diiodomethyl)-5-methylsulfanyl-1,3,4-oxadiazole is CSc1nnc(C(I)I)o1.
What is the InChIKey of 2-(diiodomethyl)-5-methylsulfanyl-1,3,4-oxadiazole?
The InChIKey is BAYSPLGGVQZNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4I2N2OS/c1-10-4-8-7-3(9-4)2(5)6/h2H,1H3.
What are the key properties of 2-(diiodomethyl)-5-methylsulfanyl-1,3,4-oxadiazole?
2-(diiodomethyl)-5-methylsulfanyl-1,3,4-oxadiazole has a molecular weight of 381.96 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diiodomethyl)-5-methylsulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 59896307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).