5-(3-methoxyprop-1-ynyl)-3-methyl-1,2,4-thiadiazole

C7H8N2OS — CID 122241991

IUPAC5-(3-methoxyprop-1-ynyl)-3-methyl-1,2,4-thiadiazole
SMILESCOCC#Cc1nc(C)ns1
InChIInChI=1S/C7H8N2OS/c1-6-8-7(11-9-6)4-3-5-10-2/h5H2,1-2H3
InChIKeyZWZKUJXSEWXNEQ-UHFFFAOYSA-N
MW168.22 g/mol
LogP0.84
Rot. Bonds1

About 5-(3-methoxyprop-1-ynyl)-3-methyl-1,2,4-thiadiazole

5-(3-methoxyprop-1-ynyl)-3-methyl-1,2,4-thiadiazole (PubChem CID 122241991) has the molecular formula C7H8N2OS and a molecular weight of 168.22 g/mol. Its IUPAC name is 5-(3-methoxyprop-1-ynyl)-3-methyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(3-methoxyprop-1-ynyl)-3-methyl-1,2,4-thiadiazole
PubChem CID122241991
Molecular FormulaC7H8N2OS
Molecular Weight168.22 g/mol
Exact Mass168.04
IUPAC Name5-(3-methoxyprop-1-ynyl)-3-methyl-1,2,4-thiadiazole
SMILESCOCC#Cc1nc(C)ns1
InChIInChI=1S/C7H8N2OS/c1-6-8-7(11-9-6)4-3-5-10-2/h5H2,1-2H3
InChIKeyZWZKUJXSEWXNEQ-UHFFFAOYSA-N
XLogP0.84
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-But-2-ynoxy-5-methyl-1,2,4-thiadiazole
CID 59141936
3-But-2-ynoxy-5-ethyl-1,2,4-thiadiazole
CID 90741617
5-Ethyl-3-methoxy-1,2,4-thiadiazole
CID 118152555
5-Ethynyl-3-methyl-1,2,4-thiadiazole
CID 118466089
5-Methyl-3-prop-2-ynoxy-1,2,4-thiadiazole
CID 118466201
5-Ethoxy-3-methyl-1,2,4-thiadiazole
CID 119096458
3-(Ethoxymethyl)-5-methyl-1,2,4-thiadiazole
CID 135170708
3-Bromo-5-(2-ethoxyethynyl)-1,2,4-thiadiazole
CID 141498485
5-(2-Methoxyethyl)-3-methyl-1,2,4-thiadiazole
CID 142566044
3-(2-Methoxyethyl)-5-methyl-1,2,4-thiadiazole
CID 142566079
3-(Methoxymethyl)-5-methyl-1,2,4-thiadiazole
CID 142566137
5-(Methoxymethyl)-3-methyl-1,2,4-thiadiazole
CID 142566183

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyprop-1-ynyl)-3-methyl-1,2,4-thiadiazole?
The IUPAC name of 5-(3-methoxyprop-1-ynyl)-3-methyl-1,2,4-thiadiazole (CID 122241991) is 5-(3-methoxyprop-1-ynyl)-3-methyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(3-methoxyprop-1-ynyl)-3-methyl-1,2,4-thiadiazole?
The canonical SMILES for 5-(3-methoxyprop-1-ynyl)-3-methyl-1,2,4-thiadiazole is COCC#Cc1nc(C)ns1.
What is the InChIKey of 5-(3-methoxyprop-1-ynyl)-3-methyl-1,2,4-thiadiazole?
The InChIKey is ZWZKUJXSEWXNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2OS/c1-6-8-7(11-9-6)4-3-5-10-2/h5H2,1-2H3.
What are the key properties of 5-(3-methoxyprop-1-ynyl)-3-methyl-1,2,4-thiadiazole?
5-(3-methoxyprop-1-ynyl)-3-methyl-1,2,4-thiadiazole has a molecular weight of 168.22 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyprop-1-ynyl)-3-methyl-1,2,4-thiadiazole is sourced from PubChem (CID 122241991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).