[2-(bromomethyl)-2-ethylbutyl]sulfanylbenzene

C13H19BrS — CID 64998586

IUPAC[2-(bromomethyl)-2-ethylbutyl]sulfanylbenzene
SMILESCCC(CC)(CBr)CSc1ccccc1
InChIInChI=1S/C13H19BrS/c1-3-13(4-2,10-14)11-15-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3
InChIKeyIECCSJDRBWZRAG-UHFFFAOYSA-N
MW287.27 g/mol
LogP4.98
Rot. Bonds6

About [2-(bromomethyl)-2-ethylbutyl]sulfanylbenzene

[2-(bromomethyl)-2-ethylbutyl]sulfanylbenzene (PubChem CID 64998586) has the molecular formula C13H19BrS and a molecular weight of 287.27 g/mol. Its IUPAC name is [2-(bromomethyl)-2-ethylbutyl]sulfanylbenzene.

Molecular Properties

Compound Name[2-(bromomethyl)-2-ethylbutyl]sulfanylbenzene
PubChem CID64998586
Molecular FormulaC13H19BrS
Molecular Weight287.27 g/mol
Exact Mass286.04
IUPAC Name[2-(bromomethyl)-2-ethylbutyl]sulfanylbenzene
SMILESCCC(CC)(CBr)CSc1ccccc1
InChIInChI=1S/C13H19BrS/c1-3-13(4-2,10-14)11-15-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3
InChIKeyIECCSJDRBWZRAG-UHFFFAOYSA-N
XLogP4.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4-fluorobenzene
CID 64998640
3-(phenylsulfanylmethyl)pentan-3-ol
CID 115919348
2-[2-(bromomethyl)-2-ethylbutyl]sulfanylthiophene
CID 64998800
2,2-dimethyl-3-phenylsulfanylpropanal
CID 15645098
ethane;phenylsulfanylmethylsulfanylbenzene
CID 158144370
ethylsulfanylbenzene;dihydrochloride
CID 18353835
ethane;3-methyl-4-phenylsulfanyl-3-(phenylsulfanylmethyl)butan-1-ol
CID 143258687
(2S)-2-phenyl-1-phenylsulfanylpropan-2-ol
CID 138965294
N,2,2-triethyl-4-phenylsulfanylbutan-1-amine
CID 79228377
3,3-dimethyl-4-phenylsulfanylbutan-1-amine
CID 115026624
2,3-bis(ethylsulfanyl)-2,3-bis(phenylsulfanylmethyl)butanedinitrile
CID 13441850
2,2-diethyl-4-phenylsulfanyl-N-propan-2-ylbutan-1-amine
CID 79228777

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-2-ethylbutyl]sulfanylbenzene?
The IUPAC name of [2-(bromomethyl)-2-ethylbutyl]sulfanylbenzene (CID 64998586) is [2-(bromomethyl)-2-ethylbutyl]sulfanylbenzene.
What is the SMILES notation for [2-(bromomethyl)-2-ethylbutyl]sulfanylbenzene?
The canonical SMILES for [2-(bromomethyl)-2-ethylbutyl]sulfanylbenzene is CCC(CC)(CBr)CSc1ccccc1.
What is the InChIKey of [2-(bromomethyl)-2-ethylbutyl]sulfanylbenzene?
The InChIKey is IECCSJDRBWZRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrS/c1-3-13(4-2,10-14)11-15-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3.
What are the key properties of [2-(bromomethyl)-2-ethylbutyl]sulfanylbenzene?
[2-(bromomethyl)-2-ethylbutyl]sulfanylbenzene has a molecular weight of 287.27 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)-2-ethylbutyl]sulfanylbenzene is sourced from PubChem (CID 64998586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).