3-iodo-5-[(1-methoxycyclobutyl)methyl]-1,2,4-thiadiazole

C8H11IN2OS — CID 103560659

IUPAC3-iodo-5-[(1-methoxycyclobutyl)methyl]-1,2,4-thiadiazole
SMILESCOC1(Cc2nc(I)ns2)CCC1
InChIInChI=1S/C8H11IN2OS/c1-12-8(3-2-4-8)5-6-10-7(9)11-13-6/h2-5H2,1H3
InChIKeyQVCQCRBMACDEPG-UHFFFAOYSA-N
MW310.16 g/mol
LogP2.25
Rot. Bonds3

About 3-iodo-5-[(1-methoxycyclobutyl)methyl]-1,2,4-thiadiazole

3-iodo-5-[(1-methoxycyclobutyl)methyl]-1,2,4-thiadiazole (PubChem CID 103560659) has the molecular formula C8H11IN2OS and a molecular weight of 310.16 g/mol. Its IUPAC name is 3-iodo-5-[(1-methoxycyclobutyl)methyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-iodo-5-[(1-methoxycyclobutyl)methyl]-1,2,4-thiadiazole
PubChem CID103560659
Molecular FormulaC8H11IN2OS
Molecular Weight310.16 g/mol
Exact Mass309.96
IUPAC Name3-iodo-5-[(1-methoxycyclobutyl)methyl]-1,2,4-thiadiazole
SMILESCOC1(Cc2nc(I)ns2)CCC1
InChIInChI=1S/C8H11IN2OS/c1-12-8(3-2-4-8)5-6-10-7(9)11-13-6/h2-5H2,1H3
InChIKeyQVCQCRBMACDEPG-UHFFFAOYSA-N
XLogP2.25
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-[(1-methoxycyclobutyl)methyl]-1,2,4-thiadiazole?
The IUPAC name of 3-iodo-5-[(1-methoxycyclobutyl)methyl]-1,2,4-thiadiazole (CID 103560659) is 3-iodo-5-[(1-methoxycyclobutyl)methyl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-iodo-5-[(1-methoxycyclobutyl)methyl]-1,2,4-thiadiazole?
The canonical SMILES for 3-iodo-5-[(1-methoxycyclobutyl)methyl]-1,2,4-thiadiazole is COC1(Cc2nc(I)ns2)CCC1.
What is the InChIKey of 3-iodo-5-[(1-methoxycyclobutyl)methyl]-1,2,4-thiadiazole?
The InChIKey is QVCQCRBMACDEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN2OS/c1-12-8(3-2-4-8)5-6-10-7(9)11-13-6/h2-5H2,1H3.
What are the key properties of 3-iodo-5-[(1-methoxycyclobutyl)methyl]-1,2,4-thiadiazole?
3-iodo-5-[(1-methoxycyclobutyl)methyl]-1,2,4-thiadiazole has a molecular weight of 310.16 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-[(1-methoxycyclobutyl)methyl]-1,2,4-thiadiazole is sourced from PubChem (CID 103560659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).