2-(butoxymethyl)-1,3,4-thiadiazole

C7H12N2OS — CID 152617694

IUPAC2-(butoxymethyl)-1,3,4-thiadiazole
SMILESCCCCOCc1nncs1
InChIInChI=1S/C7H12N2OS/c1-2-3-4-10-5-7-9-8-6-11-7/h6H,2-5H2,1H3
InChIKeyZAVZLDWJMHUMBQ-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.85
Rot. Bonds5

About 2-(butoxymethyl)-1,3,4-thiadiazole

2-(butoxymethyl)-1,3,4-thiadiazole (PubChem CID 152617694) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is 2-(butoxymethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(butoxymethyl)-1,3,4-thiadiazole
PubChem CID152617694
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name2-(butoxymethyl)-1,3,4-thiadiazole
SMILESCCCCOCc1nncs1
InChIInChI=1S/C7H12N2OS/c1-2-3-4-10-5-7-9-8-6-11-7/h6H,2-5H2,1H3
InChIKeyZAVZLDWJMHUMBQ-UHFFFAOYSA-N
XLogP1.85
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-1,3,4-thiadiazole;ethyl formate
CID 174604256
5-(heptoxymethyl)-1,3,4-thiadiazol-2-amine
CID 80609028
5-(hexoxymethyl)-1,3,4-thiadiazol-2-amine
CID 80608321
4-(2-butoxyethoxymethyl)-1,3-thiazol-2-amine
CID 43137916
4-(butoxymethyl)-5-chlorothiadiazole
CID 43625662
2-bromo-4-(butoxymethyl)thiophene
CID 123709365
N-ethyl-5-(octoxymethyl)-1,3,4-thiadiazol-2-amine
CID 80608322
N-[[4-(butoxymethyl)-1,3-thiazol-2-yl]methyl]cyclopropanamine
CID 62451710
3-bromo-5-(butoxymethyl)pyridine
CID 104809821
butoxymethylbenzene;ethane
CID 145341806
2-(heptoxymethyl)thieno[2,3-d]pyrimidin-4-amine
CID 62193252
4-(butoxymethyl)-1,3-dioxole
CID 141252218

Frequently Asked Questions

What is the IUPAC name of 2-(butoxymethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(butoxymethyl)-1,3,4-thiadiazole (CID 152617694) is 2-(butoxymethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(butoxymethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(butoxymethyl)-1,3,4-thiadiazole is CCCCOCc1nncs1.
What is the InChIKey of 2-(butoxymethyl)-1,3,4-thiadiazole?
The InChIKey is ZAVZLDWJMHUMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c1-2-3-4-10-5-7-9-8-6-11-7/h6H,2-5H2,1H3.
What are the key properties of 2-(butoxymethyl)-1,3,4-thiadiazole?
2-(butoxymethyl)-1,3,4-thiadiazole has a molecular weight of 172.25 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxymethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 152617694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).