1-bromo-4-(2-pentylsulfanylethoxy)benzene

C13H19BrOS — CID 107754232

IUPAC1-bromo-4-(2-pentylsulfanylethoxy)benzene
SMILESCCCCCSCCOc1ccc(Br)cc1
InChIInChI=1S/C13H19BrOS/c1-2-3-4-10-16-11-9-15-13-7-5-12(14)6-8-13/h5-8H,2-4,9-11H2,1H3
InChIKeyYCGPBTXIENTVJB-UHFFFAOYSA-N
MW303.26 g/mol
LogP4.75
Rot. Bonds8

About 1-bromo-4-(2-pentylsulfanylethoxy)benzene

1-bromo-4-(2-pentylsulfanylethoxy)benzene (PubChem CID 107754232) has the molecular formula C13H19BrOS and a molecular weight of 303.26 g/mol. Its IUPAC name is 1-bromo-4-(2-pentylsulfanylethoxy)benzene.

Molecular Properties

Compound Name1-bromo-4-(2-pentylsulfanylethoxy)benzene
PubChem CID107754232
Molecular FormulaC13H19BrOS
Molecular Weight303.26 g/mol
Exact Mass302.03
IUPAC Name1-bromo-4-(2-pentylsulfanylethoxy)benzene
SMILESCCCCCSCCOc1ccc(Br)cc1
InChIInChI=1S/C13H19BrOS/c1-2-3-4-10-16-11-9-15-13-7-5-12(14)6-8-13/h5-8H,2-4,9-11H2,1H3
InChIKeyYCGPBTXIENTVJB-UHFFFAOYSA-N
XLogP4.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 54.75
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

1-bromo-4-[2-(2-methoxyethylsulfanyl)ethoxy]benzene
CID 60733175
3-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-ol
CID 107754504
N-(4-bromophenyl)-4-butoxy-N-(4-butoxyphenyl)aniline
CID 53438256
1-(4-bromophenoxy)-3-octylsulfanylpropan-2-ol
CID 21423823
1-bromo-4-(2-butan-2-ylsulfanylethoxy)benzene
CID 60624906
1-[2,4-bis(4-bromophenyl)-3-(4-tetradecoxyphenyl)cyclobutyl]-4-tetradecoxybenzene
CID 100947550
1,4-dipentoxybenzene
CID 18314717
methyl 3-[2-(4-bromophenoxy)ethylsulfanyl]propanoate
CID 60643410
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
2-[2-(4-bromophenoxy)ethylsulfanyl]propan-1-amine
CID 66243938
6-(4-bromophenoxy)hexyl-butylazanium
CID 2249695

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2-pentylsulfanylethoxy)benzene?
The IUPAC name of 1-bromo-4-(2-pentylsulfanylethoxy)benzene (CID 107754232) is 1-bromo-4-(2-pentylsulfanylethoxy)benzene.
What is the SMILES notation for 1-bromo-4-(2-pentylsulfanylethoxy)benzene?
The canonical SMILES for 1-bromo-4-(2-pentylsulfanylethoxy)benzene is CCCCCSCCOc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(2-pentylsulfanylethoxy)benzene?
The InChIKey is YCGPBTXIENTVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrOS/c1-2-3-4-10-16-11-9-15-13-7-5-12(14)6-8-13/h5-8H,2-4,9-11H2,1H3.
What are the key properties of 1-bromo-4-(2-pentylsulfanylethoxy)benzene?
1-bromo-4-(2-pentylsulfanylethoxy)benzene has a molecular weight of 303.26 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2-pentylsulfanylethoxy)benzene is sourced from PubChem (CID 107754232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).