5-(chloromethyl)-2-(2-ethylsulfanylethoxy)-1,3-dimethoxybenzene

C13H19ClO3S — CID 113473809

IUPAC5-(chloromethyl)-2-(2-ethylsulfanylethoxy)-1,3-dimethoxybenzene
SMILESCCSCCOc1c(OC)cc(CCl)cc1OC
InChIInChI=1S/C13H19ClO3S/c1-4-18-6-5-17-13-11(15-2)7-10(9-14)8-12(13)16-3/h7-8H,4-6,9H2,1-3H3
InChIKeyIUCCATAOWFKMMB-UHFFFAOYSA-N
MW290.81 g/mol
LogP3.57
Rot. Bonds8

About 5-(chloromethyl)-2-(2-ethylsulfanylethoxy)-1,3-dimethoxybenzene

5-(chloromethyl)-2-(2-ethylsulfanylethoxy)-1,3-dimethoxybenzene (PubChem CID 113473809) has the molecular formula C13H19ClO3S and a molecular weight of 290.81 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(2-ethylsulfanylethoxy)-1,3-dimethoxybenzene.

Molecular Properties

Compound Name5-(chloromethyl)-2-(2-ethylsulfanylethoxy)-1,3-dimethoxybenzene
PubChem CID113473809
Molecular FormulaC13H19ClO3S
Molecular Weight290.81 g/mol
Exact Mass290.07
IUPAC Name5-(chloromethyl)-2-(2-ethylsulfanylethoxy)-1,3-dimethoxybenzene
SMILESCCSCCOc1c(OC)cc(CCl)cc1OC
InChIInChI=1S/C13H19ClO3S/c1-4-18-6-5-17-13-11(15-2)7-10(9-14)8-12(13)16-3/h7-8H,4-6,9H2,1-3H3
InChIKeyIUCCATAOWFKMMB-UHFFFAOYSA-N
XLogP3.57
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.81
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-bromo-5-(chloromethyl)-2-(3-ethylsulfanylpropoxy)-3-methoxybenzene
CID 113473810
5-(chloromethyl)-1,3-dimethoxy-2-(methoxymethoxy)benzene
CID 65364393
[3-chloro-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanamine
CID 113473251
[3-bromo-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanol
CID 113473758
5-(chloromethyl)-1,3-dimethoxy-2-[2-(3-methoxypropoxy)ethoxy]benzene
CID 103180740
1-bromo-5-(chloromethyl)-2-(3-ethoxypropoxy)-3-methoxybenzene
CID 65175709
4-[2-[4-(chloromethyl)-2,6-dimethoxyphenoxy]ethyl]pyridine
CID 60891318
5-[4-(chloromethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpentanenitrile
CID 65255725
1-bromo-5-(chloromethyl)-3-methoxy-2-(3-methoxypropoxy)benzene
CID 54935509
2-[2-[4-(chloromethyl)-2,6-dimethoxyphenoxy]ethyl]pyridine
CID 60891470
5-(chloromethyl)-1,2,3-tridodecoxybenzene
CID 66959757
2-[[4-(chloromethyl)-2,6-dimethoxyphenoxy]methyl]-5-ethylthiophene
CID 43516795

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-(2-ethylsulfanylethoxy)-1,3-dimethoxybenzene?
The IUPAC name of 5-(chloromethyl)-2-(2-ethylsulfanylethoxy)-1,3-dimethoxybenzene (CID 113473809) is 5-(chloromethyl)-2-(2-ethylsulfanylethoxy)-1,3-dimethoxybenzene.
What is the SMILES notation for 5-(chloromethyl)-2-(2-ethylsulfanylethoxy)-1,3-dimethoxybenzene?
The canonical SMILES for 5-(chloromethyl)-2-(2-ethylsulfanylethoxy)-1,3-dimethoxybenzene is CCSCCOc1c(OC)cc(CCl)cc1OC.
What is the InChIKey of 5-(chloromethyl)-2-(2-ethylsulfanylethoxy)-1,3-dimethoxybenzene?
The InChIKey is IUCCATAOWFKMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO3S/c1-4-18-6-5-17-13-11(15-2)7-10(9-14)8-12(13)16-3/h7-8H,4-6,9H2,1-3H3.
What are the key properties of 5-(chloromethyl)-2-(2-ethylsulfanylethoxy)-1,3-dimethoxybenzene?
5-(chloromethyl)-2-(2-ethylsulfanylethoxy)-1,3-dimethoxybenzene has a molecular weight of 290.81 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(2-ethylsulfanylethoxy)-1,3-dimethoxybenzene is sourced from PubChem (CID 113473809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).