1-bromo-3-[2-(2-methoxyethylsulfanyl)ethoxy]benzene

C11H15BrO2S — CID 60732563

IUPAC1-bromo-3-[2-(2-methoxyethylsulfanyl)ethoxy]benzene
SMILESCOCCSCCOc1cccc(Br)c1
InChIInChI=1S/C11H15BrO2S/c1-13-5-7-15-8-6-14-11-4-2-3-10(12)9-11/h2-4,9H,5-8H2,1H3
InChIKeyMVGNTKQQYYATGK-UHFFFAOYSA-N
MW291.21 g/mol
LogP3.21
Rot. Bonds7

About 1-bromo-3-[2-(2-methoxyethylsulfanyl)ethoxy]benzene

1-bromo-3-[2-(2-methoxyethylsulfanyl)ethoxy]benzene (PubChem CID 60732563) has the molecular formula C11H15BrO2S and a molecular weight of 291.21 g/mol. Its IUPAC name is 1-bromo-3-[2-(2-methoxyethylsulfanyl)ethoxy]benzene.

Molecular Properties

Compound Name1-bromo-3-[2-(2-methoxyethylsulfanyl)ethoxy]benzene
PubChem CID60732563
Molecular FormulaC11H15BrO2S
Molecular Weight291.21 g/mol
Exact Mass290.00
IUPAC Name1-bromo-3-[2-(2-methoxyethylsulfanyl)ethoxy]benzene
SMILESCOCCSCCOc1cccc(Br)c1
InChIInChI=1S/C11H15BrO2S/c1-13-5-7-15-8-6-14-11-4-2-3-10(12)9-11/h2-4,9H,5-8H2,1H3
InChIKeyMVGNTKQQYYATGK-UHFFFAOYSA-N
XLogP3.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.21
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(2-methoxyethyl)guanidine
CID 111117743
1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111759039
3-[2-(3-bromophenoxy)ethylsulfanyl]propanoic acid
CID 43091569
1-bromo-3-[2-(2-methoxyethoxy)ethoxy]benzene;ethane
CID 144931224
1-bromo-3-[3-(2-methoxyethoxy)propoxy]benzene
CID 103409891
1-bromo-3-[2-[3-(2-methoxyethoxy)propoxy]ethoxy]benzene
CID 103404159
1-bromo-3-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 55327692
1-bromo-3-[2-[3-(methoxymethyl)phenoxy]ethoxy]benzene
CID 63987057
N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(methylamino)acetamide
CID 119780648
(2R)-2-amino-N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]propanamide
CID 119321908
2-[2-(3-bromophenoxy)ethylsulfanylmethyl]furan
CID 60625288

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[2-(2-methoxyethylsulfanyl)ethoxy]benzene?
The IUPAC name of 1-bromo-3-[2-(2-methoxyethylsulfanyl)ethoxy]benzene (CID 60732563) is 1-bromo-3-[2-(2-methoxyethylsulfanyl)ethoxy]benzene.
What is the SMILES notation for 1-bromo-3-[2-(2-methoxyethylsulfanyl)ethoxy]benzene?
The canonical SMILES for 1-bromo-3-[2-(2-methoxyethylsulfanyl)ethoxy]benzene is COCCSCCOc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-[2-(2-methoxyethylsulfanyl)ethoxy]benzene?
The InChIKey is MVGNTKQQYYATGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO2S/c1-13-5-7-15-8-6-14-11-4-2-3-10(12)9-11/h2-4,9H,5-8H2,1H3.
What are the key properties of 1-bromo-3-[2-(2-methoxyethylsulfanyl)ethoxy]benzene?
1-bromo-3-[2-(2-methoxyethylsulfanyl)ethoxy]benzene has a molecular weight of 291.21 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[2-(2-methoxyethylsulfanyl)ethoxy]benzene is sourced from PubChem (CID 60732563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).