3-bromo-2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylpyridine

C12H17Br2NS — CID 65016129

IUPAC3-bromo-2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylpyridine
SMILESCC(C)(C)C(CBr)CSc1ncccc1Br
InChIInChI=1S/C12H17Br2NS/c1-12(2,3)9(7-13)8-16-11-10(14)5-4-6-15-11/h4-6,9H,7-8H2,1-3H3
InChIKeyALKODOKHHUTBLJ-UHFFFAOYSA-N
MW367.15 g/mol
LogP4.99
Rot. Bonds4

About 3-bromo-2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylpyridine

3-bromo-2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylpyridine (PubChem CID 65016129) has the molecular formula C12H17Br2NS and a molecular weight of 367.15 g/mol. Its IUPAC name is 3-bromo-2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylpyridine.

Molecular Properties

Compound Name3-bromo-2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylpyridine
PubChem CID65016129
Molecular FormulaC12H17Br2NS
Molecular Weight367.15 g/mol
Exact Mass364.94
IUPAC Name3-bromo-2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylpyridine
SMILESCC(C)(C)C(CBr)CSc1ncccc1Br
InChIInChI=1S/C12H17Br2NS/c1-12(2,3)9(7-13)8-16-11-10(14)5-4-6-15-11/h4-6,9H,7-8H2,1-3H3
InChIKeyALKODOKHHUTBLJ-UHFFFAOYSA-N
XLogP4.99
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.15
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylpyridine?
The IUPAC name of 3-bromo-2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylpyridine (CID 65016129) is 3-bromo-2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylpyridine.
What is the SMILES notation for 3-bromo-2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylpyridine?
The canonical SMILES for 3-bromo-2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylpyridine is CC(C)(C)C(CBr)CSc1ncccc1Br.
What is the InChIKey of 3-bromo-2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylpyridine?
The InChIKey is ALKODOKHHUTBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2NS/c1-12(2,3)9(7-13)8-16-11-10(14)5-4-6-15-11/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 3-bromo-2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylpyridine?
3-bromo-2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylpyridine has a molecular weight of 367.15 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylpyridine is sourced from PubChem (CID 65016129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).