1-bromo-5-(chloromethyl)-2-(3-ethylsulfanylpropoxy)-3-methoxybenzene

C13H18BrClO2S — CID 113473810

IUPAC1-bromo-5-(chloromethyl)-2-(3-ethylsulfanylpropoxy)-3-methoxybenzene
SMILESCCSCCCOc1c(Br)cc(CCl)cc1OC
InChIInChI=1S/C13H18BrClO2S/c1-3-18-6-4-5-17-13-11(14)7-10(9-15)8-12(13)16-2/h7-8H,3-6,9H2,1-2H3
InChIKeyZXZBSFSPDIKYMO-UHFFFAOYSA-N
MW353.71 g/mol
LogP4.72
Rot. Bonds8

About 1-bromo-5-(chloromethyl)-2-(3-ethylsulfanylpropoxy)-3-methoxybenzene

1-bromo-5-(chloromethyl)-2-(3-ethylsulfanylpropoxy)-3-methoxybenzene (PubChem CID 113473810) has the molecular formula C13H18BrClO2S and a molecular weight of 353.71 g/mol. Its IUPAC name is 1-bromo-5-(chloromethyl)-2-(3-ethylsulfanylpropoxy)-3-methoxybenzene.

Molecular Properties

Compound Name1-bromo-5-(chloromethyl)-2-(3-ethylsulfanylpropoxy)-3-methoxybenzene
PubChem CID113473810
Molecular FormulaC13H18BrClO2S
Molecular Weight353.71 g/mol
Exact Mass351.99
IUPAC Name1-bromo-5-(chloromethyl)-2-(3-ethylsulfanylpropoxy)-3-methoxybenzene
SMILESCCSCCCOc1c(Br)cc(CCl)cc1OC
InChIInChI=1S/C13H18BrClO2S/c1-3-18-6-4-5-17-13-11(14)7-10(9-15)8-12(13)16-2/h7-8H,3-6,9H2,1-2H3
InChIKeyZXZBSFSPDIKYMO-UHFFFAOYSA-N
XLogP4.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.71
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-bromo-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanol
CID 113473758
5-(chloromethyl)-2-(2-ethylsulfanylethoxy)-1,3-dimethoxybenzene
CID 113473809
1-bromo-5-(chloromethyl)-3-methoxy-2-(3-methoxypropoxy)benzene
CID 54935509
1-bromo-5-(chloromethyl)-2-(3-ethoxypropoxy)-3-methoxybenzene
CID 65175709
[3-chloro-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanamine
CID 113473251
1-bromo-5-(chloromethyl)-3-methoxy-2-[(4-methylphenyl)methoxy]benzene
CID 43622701
1-bromo-5-(chloromethyl)-3-methoxy-2-[(4-methoxyphenyl)methoxy]benzene
CID 43622745
N-[[3,5-dibromo-4-(3-ethylsulfanylpropoxy)phenyl]methyl]propan-1-amine
CID 107742293
1-bromo-5-(bromomethyl)-2-(3-fluoropropoxy)-3-methoxybenzene
CID 81114817
(3-bromo-5-methoxy-4-pentoxyphenyl)methylazanium
CID 7139506
(3-bromo-5-methoxy-4-pentoxyphenyl)methanamine
CID 7139507
1-bromo-5-(bromomethyl)-2-(2-ethoxyethoxy)-3-methoxybenzene
CID 43622794

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-(chloromethyl)-2-(3-ethylsulfanylpropoxy)-3-methoxybenzene?
The IUPAC name of 1-bromo-5-(chloromethyl)-2-(3-ethylsulfanylpropoxy)-3-methoxybenzene (CID 113473810) is 1-bromo-5-(chloromethyl)-2-(3-ethylsulfanylpropoxy)-3-methoxybenzene.
What is the SMILES notation for 1-bromo-5-(chloromethyl)-2-(3-ethylsulfanylpropoxy)-3-methoxybenzene?
The canonical SMILES for 1-bromo-5-(chloromethyl)-2-(3-ethylsulfanylpropoxy)-3-methoxybenzene is CCSCCCOc1c(Br)cc(CCl)cc1OC.
What is the InChIKey of 1-bromo-5-(chloromethyl)-2-(3-ethylsulfanylpropoxy)-3-methoxybenzene?
The InChIKey is ZXZBSFSPDIKYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClO2S/c1-3-18-6-4-5-17-13-11(14)7-10(9-15)8-12(13)16-2/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 1-bromo-5-(chloromethyl)-2-(3-ethylsulfanylpropoxy)-3-methoxybenzene?
1-bromo-5-(chloromethyl)-2-(3-ethylsulfanylpropoxy)-3-methoxybenzene has a molecular weight of 353.71 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-(chloromethyl)-2-(3-ethylsulfanylpropoxy)-3-methoxybenzene is sourced from PubChem (CID 113473810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).