4-[2-(bromomethyl)pentyl]-1,3-thiazole

C9H14BrNS — CID 66050527

IUPAC4-[2-(bromomethyl)pentyl]-1,3-thiazole
SMILESCCCC(CBr)Cc1cscn1
InChIInChI=1S/C9H14BrNS/c1-2-3-8(5-10)4-9-6-12-7-11-9/h6-8H,2-5H2,1H3
InChIKeyPAWYTIRPRGFJGI-UHFFFAOYSA-N
MW248.19 g/mol
LogP3.50
Rot. Bonds5

About 4-[2-(bromomethyl)pentyl]-1,3-thiazole

4-[2-(bromomethyl)pentyl]-1,3-thiazole (PubChem CID 66050527) has the molecular formula C9H14BrNS and a molecular weight of 248.19 g/mol. Its IUPAC name is 4-[2-(bromomethyl)pentyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[2-(bromomethyl)pentyl]-1,3-thiazole
PubChem CID66050527
Molecular FormulaC9H14BrNS
Molecular Weight248.19 g/mol
Exact Mass247.00
IUPAC Name4-[2-(bromomethyl)pentyl]-1,3-thiazole
SMILESCCCC(CBr)Cc1cscn1
InChIInChI=1S/C9H14BrNS/c1-2-3-8(5-10)4-9-6-12-7-11-9/h6-8H,2-5H2,1H3
InChIKeyPAWYTIRPRGFJGI-UHFFFAOYSA-N
XLogP3.50
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(chloromethyl)pentyl]-1,3-thiazole
CID 66036568
4-(2-bromohexyl)-1,3-thiazole
CID 174586492
4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-thiazole
CID 83142562
N-ethyl-2-(1,3-thiazol-4-ylmethyl)butan-1-amine
CID 62529372
4-[2-(bromomethyl)pentyl]-1-methyltriazole
CID 107058112
(2S)-2-methyl-3-(1,3-thiazol-4-yl)propane-1,1-diol
CID 163525054
1-N-(1,3-thiazol-4-ylmethyl)pentane-1,2-diamine
CID 63826089
2-methyl-1-(1,3-thiazol-4-yl)pentan-3-one
CID 76657349
4-heptyl-1,3-thiazole;octane
CID 91422595
3-bromo-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine
CID 64996041
3,3-dimethyl-2-(1,3-thiazol-4-ylmethyl)butan-1-amine
CID 83139092
2-methyl-N-propan-2-yl-3-(1,3-thiazol-4-yl)propan-1-amine
CID 62530688

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)pentyl]-1,3-thiazole?
The IUPAC name of 4-[2-(bromomethyl)pentyl]-1,3-thiazole (CID 66050527) is 4-[2-(bromomethyl)pentyl]-1,3-thiazole.
What is the SMILES notation for 4-[2-(bromomethyl)pentyl]-1,3-thiazole?
The canonical SMILES for 4-[2-(bromomethyl)pentyl]-1,3-thiazole is CCCC(CBr)Cc1cscn1.
What is the InChIKey of 4-[2-(bromomethyl)pentyl]-1,3-thiazole?
The InChIKey is PAWYTIRPRGFJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNS/c1-2-3-8(5-10)4-9-6-12-7-11-9/h6-8H,2-5H2,1H3.
What are the key properties of 4-[2-(bromomethyl)pentyl]-1,3-thiazole?
4-[2-(bromomethyl)pentyl]-1,3-thiazole has a molecular weight of 248.19 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)pentyl]-1,3-thiazole is sourced from PubChem (CID 66050527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).