4-bromo-2-(2-ethylsulfanylethoxy)-1-methylbenzene

C11H15BrOS — CID 107284056

IUPAC4-bromo-2-(2-ethylsulfanylethoxy)-1-methylbenzene
SMILESCCSCCOc1cc(Br)ccc1C
InChIInChI=1S/C11H15BrOS/c1-3-14-7-6-13-11-8-10(12)5-4-9(11)2/h4-5,8H,3,6-7H2,1-2H3
InChIKeyRNKYNPVDRNKQGK-UHFFFAOYSA-N
MW275.21 g/mol
LogP3.89
Rot. Bonds5

About 4-bromo-2-(2-ethylsulfanylethoxy)-1-methylbenzene

4-bromo-2-(2-ethylsulfanylethoxy)-1-methylbenzene (PubChem CID 107284056) has the molecular formula C11H15BrOS and a molecular weight of 275.21 g/mol. Its IUPAC name is 4-bromo-2-(2-ethylsulfanylethoxy)-1-methylbenzene.

Molecular Properties

Compound Name4-bromo-2-(2-ethylsulfanylethoxy)-1-methylbenzene
PubChem CID107284056
Molecular FormulaC11H15BrOS
Molecular Weight275.21 g/mol
Exact Mass274.00
IUPAC Name4-bromo-2-(2-ethylsulfanylethoxy)-1-methylbenzene
SMILESCCSCCOc1cc(Br)ccc1C
InChIInChI=1S/C11H15BrOS/c1-3-14-7-6-13-11-8-10(12)5-4-9(11)2/h4-5,8H,3,6-7H2,1-2H3
InChIKeyRNKYNPVDRNKQGK-UHFFFAOYSA-N
XLogP3.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.21
LogP ≤ 53.89
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

5-bromo-2-(2-ethylsulfanylethoxy)benzonitrile
CID 115694765
4-bromo-1-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene
CID 107284054
4-bromo-2-hexoxy-1-methylbenzene
CID 59244054
4-bromo-2-(2-chloroethoxy)-1-methylbenzene
CID 107283647
3-(5-bromo-2-methylphenoxy)propan-1-amine
CID 82648257
4-(5-bromo-2-methylphenoxy)butan-1-amine
CID 107283575
4-bromo-2-(3,3-dimethylbutoxy)-1-methylbenzene
CID 107283981
2-(2-azidoethoxy)-4-bromo-1-methylbenzene
CID 107285403
2-(3-ethylsulfanylpropoxy)-4-fluoro-1-methylbenzene
CID 102975398
5-(5-bromo-2-methylphenoxy)pentane-1-thiol
CID 107287321
N-[2-(5-bromo-2-methylphenoxy)ethyl]-2-methoxyethanamine
CID 107286415
4-bromo-N-[2-(5-bromo-2-methylphenoxy)ethyl]aniline
CID 107286344

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-ethylsulfanylethoxy)-1-methylbenzene?
The IUPAC name of 4-bromo-2-(2-ethylsulfanylethoxy)-1-methylbenzene (CID 107284056) is 4-bromo-2-(2-ethylsulfanylethoxy)-1-methylbenzene.
What is the SMILES notation for 4-bromo-2-(2-ethylsulfanylethoxy)-1-methylbenzene?
The canonical SMILES for 4-bromo-2-(2-ethylsulfanylethoxy)-1-methylbenzene is CCSCCOc1cc(Br)ccc1C.
What is the InChIKey of 4-bromo-2-(2-ethylsulfanylethoxy)-1-methylbenzene?
The InChIKey is RNKYNPVDRNKQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrOS/c1-3-14-7-6-13-11-8-10(12)5-4-9(11)2/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 4-bromo-2-(2-ethylsulfanylethoxy)-1-methylbenzene?
4-bromo-2-(2-ethylsulfanylethoxy)-1-methylbenzene has a molecular weight of 275.21 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-ethylsulfanylethoxy)-1-methylbenzene is sourced from PubChem (CID 107284056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).