2-[(4-bromooxan-3-yl)methyl]-4-tert-butyl-1,3-thiazole

C13H20BrNOS — CID 106471592

IUPAC2-[(4-bromooxan-3-yl)methyl]-4-tert-butyl-1,3-thiazole
SMILESCC(C)(C)c1csc(CC2COCCC2Br)n1
InChIInChI=1S/C13H20BrNOS/c1-13(2,3)11-8-17-12(15-11)6-9-7-16-5-4-10(9)14/h8-10H,4-7H2,1-3H3
InChIKeyZIVARVXUESIVRJ-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.78
Rot. Bonds2

About 2-[(4-bromooxan-3-yl)methyl]-4-tert-butyl-1,3-thiazole

2-[(4-bromooxan-3-yl)methyl]-4-tert-butyl-1,3-thiazole (PubChem CID 106471592) has the molecular formula C13H20BrNOS and a molecular weight of 318.28 g/mol. Its IUPAC name is 2-[(4-bromooxan-3-yl)methyl]-4-tert-butyl-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-bromooxan-3-yl)methyl]-4-tert-butyl-1,3-thiazole
PubChem CID106471592
Molecular FormulaC13H20BrNOS
Molecular Weight318.28 g/mol
Exact Mass317.04
IUPAC Name2-[(4-bromooxan-3-yl)methyl]-4-tert-butyl-1,3-thiazole
SMILESCC(C)(C)c1csc(CC2COCCC2Br)n1
InChIInChI=1S/C13H20BrNOS/c1-13(2,3)11-8-17-12(15-11)6-9-7-16-5-4-10(9)14/h8-10H,4-7H2,1-3H3
InChIKeyZIVARVXUESIVRJ-UHFFFAOYSA-N
XLogP3.78
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.78
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

3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]oxan-4-one
CID 106468815
[2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]cyclopentyl]methanamine
CID 81010240
4-tert-butyl-2-[(2-chlorocyclohexyl)methyl]-1,3-thiazole
CID 79816559
4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]thiolan-3-amine
CID 83196388
4-bromo-3-[(4-bromothiophen-2-yl)methyl]oxane
CID 106471691
3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperidin-4-ol
CID 114451769
2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N-ethylcyclohexan-1-amine
CID 79817611
2-[(4-bromooxan-3-yl)methyl]-1,3-benzothiazole
CID 106471595
4-bromo-3-[(4-methylphenyl)methyl]oxane
CID 106471574
N-[(4-tert-butyl-1,3-thiazol-2-yl)-(oxolan-3-yl)methyl]ethanamine
CID 61331813
2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-4-tert-butyl-1,3-thiazole
CID 114682340
4-bromo-3-[(4-ethylphenyl)methyl]oxane
CID 106471612

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromooxan-3-yl)methyl]-4-tert-butyl-1,3-thiazole?
The IUPAC name of 2-[(4-bromooxan-3-yl)methyl]-4-tert-butyl-1,3-thiazole (CID 106471592) is 2-[(4-bromooxan-3-yl)methyl]-4-tert-butyl-1,3-thiazole.
What is the SMILES notation for 2-[(4-bromooxan-3-yl)methyl]-4-tert-butyl-1,3-thiazole?
The canonical SMILES for 2-[(4-bromooxan-3-yl)methyl]-4-tert-butyl-1,3-thiazole is CC(C)(C)c1csc(CC2COCCC2Br)n1.
What is the InChIKey of 2-[(4-bromooxan-3-yl)methyl]-4-tert-butyl-1,3-thiazole?
The InChIKey is ZIVARVXUESIVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNOS/c1-13(2,3)11-8-17-12(15-11)6-9-7-16-5-4-10(9)14/h8-10H,4-7H2,1-3H3.
What are the key properties of 2-[(4-bromooxan-3-yl)methyl]-4-tert-butyl-1,3-thiazole?
2-[(4-bromooxan-3-yl)methyl]-4-tert-butyl-1,3-thiazole has a molecular weight of 318.28 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromooxan-3-yl)methyl]-4-tert-butyl-1,3-thiazole is sourced from PubChem (CID 106471592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).