3-(1-ethoxy-2-methylpropyl)-5-iodo-1,2,4-thiadiazole

C8H13IN2OS — CID 102618411

IUPAC3-(1-ethoxy-2-methylpropyl)-5-iodo-1,2,4-thiadiazole
SMILESCCOC(c1nsc(I)n1)C(C)C
InChIInChI=1S/C8H13IN2OS/c1-4-12-6(5(2)3)7-10-8(9)13-11-7/h5-6H,4H2,1-3H3
InChIKeyWBQVVHINOBCRSF-UHFFFAOYSA-N
MW312.18 g/mol
LogP2.88
Rot. Bonds4

About 3-(1-ethoxy-2-methylpropyl)-5-iodo-1,2,4-thiadiazole

3-(1-ethoxy-2-methylpropyl)-5-iodo-1,2,4-thiadiazole (PubChem CID 102618411) has the molecular formula C8H13IN2OS and a molecular weight of 312.18 g/mol. Its IUPAC name is 3-(1-ethoxy-2-methylpropyl)-5-iodo-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(1-ethoxy-2-methylpropyl)-5-iodo-1,2,4-thiadiazole
PubChem CID102618411
Molecular FormulaC8H13IN2OS
Molecular Weight312.18 g/mol
Exact Mass311.98
IUPAC Name3-(1-ethoxy-2-methylpropyl)-5-iodo-1,2,4-thiadiazole
SMILESCCOC(c1nsc(I)n1)C(C)C
InChIInChI=1S/C8H13IN2OS/c1-4-12-6(5(2)3)7-10-8(9)13-11-7/h5-6H,4H2,1-3H3
InChIKeyWBQVVHINOBCRSF-UHFFFAOYSA-N
XLogP2.88
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.18
LogP ≤ 52.88
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

5-iodo-3-(1-methoxy-2-methylpropyl)-1,2,4-thiadiazole
CID 102618349
2-(1-ethoxy-2-methylpropyl)-5-iodopyrimidin-4-amine
CID 116729831
5-(1-chloroethyl)-3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazole
CID 116701144
2-(1-ethoxy-2-methylpropyl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine
CID 116729448
[3-(1-ethoxy-2-methylpropyl)-1H-1,2,4-triazol-5-yl]methanol
CID 116734428
3-[(1S)-1-ethoxy-2-methylpropyl]-1-methyl-1,2,4-triazole
CID 177331407
6-cyclopentyl-2-(1-ethoxy-2-methylpropyl)-5-iodopyrimidin-4-amine
CID 116730162
4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N,3-dimethyl-1,2-thiazol-5-amine
CID 116703073
N-[[2-(1-ethoxy-2-methylpropyl)-4,6-dimethylpyrimidin-5-yl]methyl]ethanamine
CID 116731738
2-[3-(1-ethoxy-2-methylpropyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 116732066
3-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine
CID 116733392
2-(1-ethoxy-2-methylpropyl)-N-methylpyrimidin-4-amine
CID 116728964

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethoxy-2-methylpropyl)-5-iodo-1,2,4-thiadiazole?
The IUPAC name of 3-(1-ethoxy-2-methylpropyl)-5-iodo-1,2,4-thiadiazole (CID 102618411) is 3-(1-ethoxy-2-methylpropyl)-5-iodo-1,2,4-thiadiazole.
What is the SMILES notation for 3-(1-ethoxy-2-methylpropyl)-5-iodo-1,2,4-thiadiazole?
The canonical SMILES for 3-(1-ethoxy-2-methylpropyl)-5-iodo-1,2,4-thiadiazole is CCOC(c1nsc(I)n1)C(C)C.
What is the InChIKey of 3-(1-ethoxy-2-methylpropyl)-5-iodo-1,2,4-thiadiazole?
The InChIKey is WBQVVHINOBCRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13IN2OS/c1-4-12-6(5(2)3)7-10-8(9)13-11-7/h5-6H,4H2,1-3H3.
What are the key properties of 3-(1-ethoxy-2-methylpropyl)-5-iodo-1,2,4-thiadiazole?
3-(1-ethoxy-2-methylpropyl)-5-iodo-1,2,4-thiadiazole has a molecular weight of 312.18 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxy-2-methylpropyl)-5-iodo-1,2,4-thiadiazole is sourced from PubChem (CID 102618411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).