2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylpyrazine

C11H17BrN2S — CID 65015924

IUPAC2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylpyrazine
SMILESCC(C)(C)C(CBr)CSc1cnccn1
InChIInChI=1S/C11H17BrN2S/c1-11(2,3)9(6-12)8-15-10-7-13-4-5-14-10/h4-5,7,9H,6,8H2,1-3H3
InChIKeyWPZVUWHOUSYDLC-UHFFFAOYSA-N
MW289.24 g/mol
LogP3.63
Rot. Bonds4

About 2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylpyrazine

2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylpyrazine (PubChem CID 65015924) has the molecular formula C11H17BrN2S and a molecular weight of 289.24 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylpyrazine.

Molecular Properties

Compound Name2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylpyrazine
PubChem CID65015924
Molecular FormulaC11H17BrN2S
Molecular Weight289.24 g/mol
Exact Mass288.03
IUPAC Name2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylpyrazine
SMILESCC(C)(C)C(CBr)CSc1cnccn1
InChIInChI=1S/C11H17BrN2S/c1-11(2,3)9(6-12)8-15-10-7-13-4-5-14-10/h4-5,7,9H,6,8H2,1-3H3
InChIKeyWPZVUWHOUSYDLC-UHFFFAOYSA-N
XLogP3.63
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 53.63
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

2-methyl-3-pyrazin-2-ylsulfanylpropan-1-ol
CID 66103301
3-bromo-2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylpyridine
CID 65016129
N-methyl-1-(4-propan-2-ylphenyl)-2-pyrazin-2-ylsulfanylethanamine
CID 64627425
1-(4-aminophenyl)-2-pyrazin-2-ylsulfanylethanol
CID 55247740
1-(4-ethoxyphenyl)-N-methyl-2-pyrazin-2-ylsulfanylethanamine
CID 64625820
1-(2-methoxyphenyl)-2-pyrazin-2-ylsulfanylethanamine
CID 64628426
N-propyl-1-pyrazin-2-ylsulfanylpentan-2-amine
CID 64625824
ethyl 2-methyl-3-pyrazin-2-ylsulfanylpropanoate
CID 63381166
2-pyrazin-2-ylsulfanyl-1-(2,4,6-trimethylphenyl)ethanamine
CID 64626826
N-[1-(4-methylphenyl)-2-pyrazin-2-ylsulfanylethyl]propan-1-amine
CID 64626215
2-methyl-2-(propan-2-ylamino)-3-pyrazin-2-ylsulfanylpropan-1-ol
CID 64806116
3-(propylamino)-4-pyrazin-2-ylsulfanylbutan-1-ol
CID 64928338

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylpyrazine?
The IUPAC name of 2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylpyrazine (CID 65015924) is 2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylpyrazine.
What is the SMILES notation for 2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylpyrazine?
The canonical SMILES for 2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylpyrazine is CC(C)(C)C(CBr)CSc1cnccn1.
What is the InChIKey of 2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylpyrazine?
The InChIKey is WPZVUWHOUSYDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2S/c1-11(2,3)9(6-12)8-15-10-7-13-4-5-14-10/h4-5,7,9H,6,8H2,1-3H3.
What are the key properties of 2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylpyrazine?
2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylpyrazine has a molecular weight of 289.24 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylpyrazine is sourced from PubChem (CID 65015924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).