1-bromo-4-(2-butan-2-ylsulfanylethoxy)benzene

C12H17BrOS — CID 60624906

IUPAC1-bromo-4-(2-butan-2-ylsulfanylethoxy)benzene
SMILESCCC(C)SCCOc1ccc(Br)cc1
InChIInChI=1S/C12H17BrOS/c1-3-10(2)15-9-8-14-12-6-4-11(13)5-7-12/h4-7,10H,3,8-9H2,1-2H3
InChIKeyZHUPQVOAAUOTIQ-UHFFFAOYSA-N
MW289.24 g/mol
LogP4.36
Rot. Bonds6

About 1-bromo-4-(2-butan-2-ylsulfanylethoxy)benzene

1-bromo-4-(2-butan-2-ylsulfanylethoxy)benzene (PubChem CID 60624906) has the molecular formula C12H17BrOS and a molecular weight of 289.24 g/mol. Its IUPAC name is 1-bromo-4-(2-butan-2-ylsulfanylethoxy)benzene.

Molecular Properties

Compound Name1-bromo-4-(2-butan-2-ylsulfanylethoxy)benzene
PubChem CID60624906
Molecular FormulaC12H17BrOS
Molecular Weight289.24 g/mol
Exact Mass288.02
IUPAC Name1-bromo-4-(2-butan-2-ylsulfanylethoxy)benzene
SMILESCCC(C)SCCOc1ccc(Br)cc1
InChIInChI=1S/C12H17BrOS/c1-3-10(2)15-9-8-14-12-6-4-11(13)5-7-12/h4-7,10H,3,8-9H2,1-2H3
InChIKeyZHUPQVOAAUOTIQ-UHFFFAOYSA-N
XLogP4.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-bromophenoxy)ethylsulfanyl]propan-1-amine
CID 66243938
4-(2-butan-2-ylsulfanylethoxy)benzohydrazide
CID 63580821
1-bromo-4-(2-pentylsulfanylethoxy)benzene
CID 107754232
1-bromo-4-[(4S)-4-methylhexoxy]benzene
CID 14692508
2-[2-(4-methylphenoxy)ethylsulfanyl]propan-1-amine
CID 66217892
2-[2-(4-methoxyphenoxy)ethylsulfanyl]propan-1-amine
CID 66218381
(1R)-1-[4-[2-(4-bromophenoxy)ethoxy]phenyl]propan-1-amine
CID 63367661
1-bromo-4-[2-(2-methoxyethylsulfanyl)ethoxy]benzene
CID 60733175
2-[2-(4-fluorophenoxy)ethylsulfanyl]propan-1-amine
CID 66242289
4-(4-bromophenoxy)butan-2-ol
CID 112686550
N-(4-bromophenyl)-4-butoxy-N-(4-butoxyphenyl)aniline
CID 53438256
3-(4-bromophenoxy)-N,N-di(propan-2-yl)propan-1-amine
CID 5262090

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2-butan-2-ylsulfanylethoxy)benzene?
The IUPAC name of 1-bromo-4-(2-butan-2-ylsulfanylethoxy)benzene (CID 60624906) is 1-bromo-4-(2-butan-2-ylsulfanylethoxy)benzene.
What is the SMILES notation for 1-bromo-4-(2-butan-2-ylsulfanylethoxy)benzene?
The canonical SMILES for 1-bromo-4-(2-butan-2-ylsulfanylethoxy)benzene is CCC(C)SCCOc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(2-butan-2-ylsulfanylethoxy)benzene?
The InChIKey is ZHUPQVOAAUOTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrOS/c1-3-10(2)15-9-8-14-12-6-4-11(13)5-7-12/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of 1-bromo-4-(2-butan-2-ylsulfanylethoxy)benzene?
1-bromo-4-(2-butan-2-ylsulfanylethoxy)benzene has a molecular weight of 289.24 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2-butan-2-ylsulfanylethoxy)benzene is sourced from PubChem (CID 60624906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).