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

C7H9IN2OS — CID 114771704

IUPAC2-iodo-5-(2-methylthiolan-2-yl)-1,3,4-oxadiazole
SMILESCC1(c2nnc(I)o2)CCCS1
InChIInChI=1S/C7H9IN2OS/c1-7(3-2-4-12-7)5-9-10-6(8)11-5/h2-4H2,1H3
InChIKeyIIUDGWFAJWXQRK-UHFFFAOYSA-N
MW296.13 g/mol
LogP2.42
Rot. Bonds1

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

2-iodo-5-(2-methylthiolan-2-yl)-1,3,4-oxadiazole (PubChem CID 114771704) has the molecular formula C7H9IN2OS and a molecular weight of 296.13 g/mol. Its IUPAC name is 2-iodo-5-(2-methylthiolan-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-iodo-5-(2-methylthiolan-2-yl)-1,3,4-oxadiazole
PubChem CID114771704
Molecular FormulaC7H9IN2OS
Molecular Weight296.13 g/mol
Exact Mass295.95
IUPAC Name2-iodo-5-(2-methylthiolan-2-yl)-1,3,4-oxadiazole
SMILESCC1(c2nnc(I)o2)CCCS1
InChIInChI=1S/C7H9IN2OS/c1-7(3-2-4-12-7)5-9-10-6(8)11-5/h2-4H2,1H3
InChIKeyIIUDGWFAJWXQRK-UHFFFAOYSA-N
XLogP2.42
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.13
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-(2-methylthiolan-2-yl)-1,3,4-oxadiazole
CID 114771298
2-(chloromethyl)-5-(2-methylthiolan-2-yl)-1,3,4-oxadiazole
CID 81452666
1-[5-(2-methylthiolan-2-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 81452795
N-[[5-(2-methylthiolan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 81450585
4-[5-(2-methylthiolan-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 81451652
5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid
CID 81450171
2-(2-methylthiolan-2-yl)-[1,3]oxazolo[4,5-b]pyridine-5-carboxylic acid
CID 114218176
N-[[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 81451470
5-(2-methylthiolan-2-yl)-3-piperidin-4-yl-1,2,4-oxadiazole
CID 81451840
3-(1-chlorobutyl)-5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole
CID 103096020
5-(2-methylthiolan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 81452050
1-[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]-2-piperidin-1-ylethanamine
CID 104636043

Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-(2-methylthiolan-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-iodo-5-(2-methylthiolan-2-yl)-1,3,4-oxadiazole (CID 114771704) is 2-iodo-5-(2-methylthiolan-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-iodo-5-(2-methylthiolan-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-iodo-5-(2-methylthiolan-2-yl)-1,3,4-oxadiazole is CC1(c2nnc(I)o2)CCCS1.
What is the InChIKey of 2-iodo-5-(2-methylthiolan-2-yl)-1,3,4-oxadiazole?
The InChIKey is IIUDGWFAJWXQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IN2OS/c1-7(3-2-4-12-7)5-9-10-6(8)11-5/h2-4H2,1H3.
What are the key properties of 2-iodo-5-(2-methylthiolan-2-yl)-1,3,4-oxadiazole?
2-iodo-5-(2-methylthiolan-2-yl)-1,3,4-oxadiazole has a molecular weight of 296.13 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-(2-methylthiolan-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 114771704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).