3-pentoxy-1,2,5-thiadiazole

C7H12N2OS — CID 67813454

IUPAC3-pentoxy-1,2,5-thiadiazole
SMILESCCCCCOc1cnsn1
InChIInChI=1S/C7H12N2OS/c1-2-3-4-5-10-7-6-8-11-9-7/h6H,2-5H2,1H3
InChIKeyATRKWOXAZQIFLU-UHFFFAOYSA-N
MW172.25 g/mol
LogP2.11
Rot. Bonds5

About 3-pentoxy-1,2,5-thiadiazole

3-pentoxy-1,2,5-thiadiazole (PubChem CID 67813454) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is 3-pentoxy-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-pentoxy-1,2,5-thiadiazole
PubChem CID67813454
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name3-pentoxy-1,2,5-thiadiazole
SMILESCCCCCOc1cnsn1
InChIInChI=1S/C7H12N2OS/c1-2-3-4-5-10-7-6-8-11-9-7/h6H,2-5H2,1H3
InChIKeyATRKWOXAZQIFLU-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
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

3-propoxy-1,2,5-thiadiazole
CID 22273488
3-hexan-2-yloxy-1,2,5-thiadiazole
CID 23294146
3-chloro-4-pentoxy-1,2,5-thiadiazole
CID 10703512
3-dodecoxythieno[3,4-b]pyrazine
CID 139758024
(6-pentoxypyrazin-2-yl)methanol
CID 66465943
3-hexoxy-8-nonoxy-5,6-dihydro-4,7-phenanthroline
CID 57258653
2-hexadecoxyquinoxaline
CID 175436911
5-(4-ethylphenyl)-2-pentoxypyridine
CID 138716515
5-methyl-2-octoxypyridin-4-amine
CID 83265671
2-bromo-5-hexoxythieno[2,3-c]pyridine
CID 71149222
2-methyl-6-pentoxypyridine
CID 165358855
1,4-dipentoxybenzene
CID 18314717

Frequently Asked Questions

What is the IUPAC name of 3-pentoxy-1,2,5-thiadiazole?
The IUPAC name of 3-pentoxy-1,2,5-thiadiazole (CID 67813454) is 3-pentoxy-1,2,5-thiadiazole.
What is the SMILES notation for 3-pentoxy-1,2,5-thiadiazole?
The canonical SMILES for 3-pentoxy-1,2,5-thiadiazole is CCCCCOc1cnsn1.
What is the InChIKey of 3-pentoxy-1,2,5-thiadiazole?
The InChIKey is ATRKWOXAZQIFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c1-2-3-4-5-10-7-6-8-11-9-7/h6H,2-5H2,1H3.
What are the key properties of 3-pentoxy-1,2,5-thiadiazole?
3-pentoxy-1,2,5-thiadiazole has a molecular weight of 172.25 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentoxy-1,2,5-thiadiazole is sourced from PubChem (CID 67813454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).