2-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4,5-dimethyl-1,3-oxazole

C12H20BrNOS — CID 106921043

IUPAC2-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4,5-dimethyl-1,3-oxazole
SMILESCCC(CC)(CBr)CSc1nc(C)c(C)o1
InChIInChI=1S/C12H20BrNOS/c1-5-12(6-2,7-13)8-16-11-14-9(3)10(4)15-11/h5-8H2,1-4H3
InChIKeyFAASKEHMRLZUPH-UHFFFAOYSA-N
MW306.27 g/mol
LogP4.58
Rot. Bonds6

About 2-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4,5-dimethyl-1,3-oxazole

2-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4,5-dimethyl-1,3-oxazole (PubChem CID 106921043) has the molecular formula C12H20BrNOS and a molecular weight of 306.27 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4,5-dimethyl-1,3-oxazole.

Molecular Properties

Compound Name2-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4,5-dimethyl-1,3-oxazole
PubChem CID106921043
Molecular FormulaC12H20BrNOS
Molecular Weight306.27 g/mol
Exact Mass305.04
IUPAC Name2-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4,5-dimethyl-1,3-oxazole
SMILESCCC(CC)(CBr)CSc1nc(C)c(C)o1
InChIInChI=1S/C12H20BrNOS/c1-5-12(6-2,7-13)8-16-11-14-9(3)10(4)15-11/h5-8H2,1-4H3
InChIKeyFAASKEHMRLZUPH-UHFFFAOYSA-N
XLogP4.58
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 54.58
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

1-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2,3-dimethylbutan-2-ol
CID 106923627
2-[2-(bromomethyl)-3-methylbutyl]sulfanyl-4,5-dimethyl-1,3-oxazole
CID 106921044
ethyl 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanoate
CID 106920911
N-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]-2-methylpropan-2-amine
CID 106924288
2-(cyclopropylmethylsulfanyl)-4,5-dimethyl-1,3-oxazole
CID 131207208
2-amino-2-cyclopropyl-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanenitrile
CID 106924789
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]butan-1-ol
CID 106923624
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
CID 106924347
1-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-methylbutan-2-amine
CID 106927874
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylpropan-1-amine
CID 106923898
[2-(bromomethyl)-2-ethylbutyl]sulfanylbenzene
CID 64998586
4,5-dimethyl-2-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]-1,3-oxazole
CID 106924606

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4,5-dimethyl-1,3-oxazole?
The IUPAC name of 2-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4,5-dimethyl-1,3-oxazole (CID 106921043) is 2-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4,5-dimethyl-1,3-oxazole.
What is the SMILES notation for 2-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4,5-dimethyl-1,3-oxazole?
The canonical SMILES for 2-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4,5-dimethyl-1,3-oxazole is CCC(CC)(CBr)CSc1nc(C)c(C)o1.
What is the InChIKey of 2-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4,5-dimethyl-1,3-oxazole?
The InChIKey is FAASKEHMRLZUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNOS/c1-5-12(6-2,7-13)8-16-11-14-9(3)10(4)15-11/h5-8H2,1-4H3.
What are the key properties of 2-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4,5-dimethyl-1,3-oxazole?
2-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4,5-dimethyl-1,3-oxazole has a molecular weight of 306.27 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4,5-dimethyl-1,3-oxazole is sourced from PubChem (CID 106921043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).