3-(3-bromobutyl)-1,2,5-thiadiazole

C6H9BrN2S — CID 130856064

IUPAC3-(3-bromobutyl)-1,2,5-thiadiazole
SMILESCC(Br)CCc1cnsn1
InChIInChI=1S/C6H9BrN2S/c1-5(7)2-3-6-4-8-10-9-6/h4-5H,2-3H2,1H3
InChIKeyRYIUEVTWPZGTKI-UHFFFAOYSA-N
MW221.12 g/mol
LogP2.25
Rot. Bonds3

About 3-(3-bromobutyl)-1,2,5-thiadiazole

3-(3-bromobutyl)-1,2,5-thiadiazole (PubChem CID 130856064) has the molecular formula C6H9BrN2S and a molecular weight of 221.12 g/mol. Its IUPAC name is 3-(3-bromobutyl)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(3-bromobutyl)-1,2,5-thiadiazole
PubChem CID130856064
Molecular FormulaC6H9BrN2S
Molecular Weight221.12 g/mol
Exact Mass219.97
IUPAC Name3-(3-bromobutyl)-1,2,5-thiadiazole
SMILESCC(Br)CCc1cnsn1
InChIInChI=1S/C6H9BrN2S/c1-5(7)2-3-6-4-8-10-9-6/h4-5H,2-3H2,1H3
InChIKeyRYIUEVTWPZGTKI-UHFFFAOYSA-N
XLogP2.25
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.12
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(1,2,5-thiadiazol-3-yl)pentan-2-amine
CID 131227051
N-(1,2,5-thiadiazol-3-ylmethyl)propan-2-amine
CID 79501922
N-methyl-3-(1,2,5-thiadiazol-3-yl)propan-1-amine
CID 130815357
1,4-bis[(3S)-3-bromobutyl]benzene
CID 95239997
2-chloro-N-(1,2,5-thiadiazol-3-ylmethyl)propan-1-amine
CID 131227043
N-(1,2,5-thiadiazol-3-ylmethyl)but-2-yn-1-amine
CID 130815395
2-(1,2,5-thiadiazol-3-ylmethyl)butan-1-ol
CID 131227000
N-methyl-1-(1,2,5-thiadiazol-3-yl)butan-2-amine
CID 131227008
3-(3-bromobutyl)-1-butan-2-ylpyrazole
CID 64779633
3-hexan-2-yloxy-1,2,5-thiadiazole
CID 23294146
1-[3-(1,2,5-thiadiazol-3-ylmethyl)triazol-4-yl]ethanol
CID 130815277
2-hydroxy-3-(1,2,5-thiadiazol-3-yl)propanal
CID 130815190

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromobutyl)-1,2,5-thiadiazole?
The IUPAC name of 3-(3-bromobutyl)-1,2,5-thiadiazole (CID 130856064) is 3-(3-bromobutyl)-1,2,5-thiadiazole.
What is the SMILES notation for 3-(3-bromobutyl)-1,2,5-thiadiazole?
The canonical SMILES for 3-(3-bromobutyl)-1,2,5-thiadiazole is CC(Br)CCc1cnsn1.
What is the InChIKey of 3-(3-bromobutyl)-1,2,5-thiadiazole?
The InChIKey is RYIUEVTWPZGTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN2S/c1-5(7)2-3-6-4-8-10-9-6/h4-5H,2-3H2,1H3.
What are the key properties of 3-(3-bromobutyl)-1,2,5-thiadiazole?
3-(3-bromobutyl)-1,2,5-thiadiazole has a molecular weight of 221.12 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromobutyl)-1,2,5-thiadiazole is sourced from PubChem (CID 130856064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).