1-[2-(bromomethyl)-4-tert-butylsulfanylbutyl]-4-methoxybenzene

C16H25BrOS — CID 114271571

IUPAC1-[2-(bromomethyl)-4-tert-butylsulfanylbutyl]-4-methoxybenzene
SMILESCOc1ccc(CC(CBr)CCSC(C)(C)C)cc1
InChIInChI=1S/C16H25BrOS/c1-16(2,3)19-10-9-14(12-17)11-13-5-7-15(18-4)8-6-13/h5-8,14H,9-12H2,1-4H3
InChIKeyYUYITBJJTXGIRO-UHFFFAOYSA-N
MW345.35 g/mol
LogP5.17
Rot. Bonds7

About 1-[2-(bromomethyl)-4-tert-butylsulfanylbutyl]-4-methoxybenzene

1-[2-(bromomethyl)-4-tert-butylsulfanylbutyl]-4-methoxybenzene (PubChem CID 114271571) has the molecular formula C16H25BrOS and a molecular weight of 345.35 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-4-tert-butylsulfanylbutyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-4-tert-butylsulfanylbutyl]-4-methoxybenzene
PubChem CID114271571
Molecular FormulaC16H25BrOS
Molecular Weight345.35 g/mol
Exact Mass344.08
IUPAC Name1-[2-(bromomethyl)-4-tert-butylsulfanylbutyl]-4-methoxybenzene
SMILESCOc1ccc(CC(CBr)CCSC(C)(C)C)cc1
InChIInChI=1S/C16H25BrOS/c1-16(2,3)19-10-9-14(12-17)11-13-5-7-15(18-4)8-6-13/h5-8,14H,9-12H2,1-4H3
InChIKeyYUYITBJJTXGIRO-UHFFFAOYSA-N
XLogP5.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.35
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(bromomethyl)-6,6-dimethylheptyl]-4-methoxybenzene
CID 114210581
1-[2-(bromomethyl)-6-methoxyhexyl]-4-methoxybenzene
CID 104650707
1-[2-(bromomethyl)undecyl]-4-methoxybenzene
CID 66041899
1-[2-(bromomethyl)-4-cyclopentylbutyl]-4-methoxybenzene
CID 114193331
1-[2-(bromomethyl)-3-cyclopentylpropyl]-4-methoxybenzene
CID 66042501
2-[(4-methoxyphenyl)methyl]propane-1,3-diol
CID 11008852
1-[2-(bromomethyl)-5,5-dimethylhexyl]-3-methoxybenzene
CID 66041331
1-(2-bromo-3,3-dimethylpentyl)-4-methoxybenzene
CID 63543807
1-(4-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 62394123
4-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]-3-chloropyridine
CID 66042104
2-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]oxolane
CID 66043103
N-(tert-butylsulfanylmethyl)-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 173411542

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-4-tert-butylsulfanylbutyl]-4-methoxybenzene?
The IUPAC name of 1-[2-(bromomethyl)-4-tert-butylsulfanylbutyl]-4-methoxybenzene (CID 114271571) is 1-[2-(bromomethyl)-4-tert-butylsulfanylbutyl]-4-methoxybenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-4-tert-butylsulfanylbutyl]-4-methoxybenzene?
The canonical SMILES for 1-[2-(bromomethyl)-4-tert-butylsulfanylbutyl]-4-methoxybenzene is COc1ccc(CC(CBr)CCSC(C)(C)C)cc1.
What is the InChIKey of 1-[2-(bromomethyl)-4-tert-butylsulfanylbutyl]-4-methoxybenzene?
The InChIKey is YUYITBJJTXGIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrOS/c1-16(2,3)19-10-9-14(12-17)11-13-5-7-15(18-4)8-6-13/h5-8,14H,9-12H2,1-4H3.
What are the key properties of 1-[2-(bromomethyl)-4-tert-butylsulfanylbutyl]-4-methoxybenzene?
1-[2-(bromomethyl)-4-tert-butylsulfanylbutyl]-4-methoxybenzene has a molecular weight of 345.35 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-4-tert-butylsulfanylbutyl]-4-methoxybenzene is sourced from PubChem (CID 114271571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).