[3-bromo-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanol

C13H19BrO3S — CID 113473758

IUPAC[3-bromo-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanol
SMILESCCSCCCOc1c(Br)cc(CO)cc1OC
InChIInChI=1S/C13H19BrO3S/c1-3-18-6-4-5-17-13-11(14)7-10(9-15)8-12(13)16-2/h7-8,15H,3-6,9H2,1-2H3
InChIKeyFLSYDLCFFMTCSO-UHFFFAOYSA-N
MW335.26 g/mol
LogP3.47
Rot. Bonds8

About [3-bromo-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanol

[3-bromo-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanol (PubChem CID 113473758) has the molecular formula C13H19BrO3S and a molecular weight of 335.26 g/mol. Its IUPAC name is [3-bromo-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanol.

Molecular Properties

Compound Name[3-bromo-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanol
PubChem CID113473758
Molecular FormulaC13H19BrO3S
Molecular Weight335.26 g/mol
Exact Mass334.02
IUPAC Name[3-bromo-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanol
SMILESCCSCCCOc1c(Br)cc(CO)cc1OC
InChIInChI=1S/C13H19BrO3S/c1-3-18-6-4-5-17-13-11(14)7-10(9-15)8-12(13)16-2/h7-8,15H,3-6,9H2,1-2H3
InChIKeyFLSYDLCFFMTCSO-UHFFFAOYSA-N
XLogP3.47
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.26
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-5-(chloromethyl)-2-(3-ethylsulfanylpropoxy)-3-methoxybenzene
CID 113473810
[4-(3-ethylsulfanylpropoxy)-3-methoxyphenyl]methanol
CID 115659185
[3-bromo-4-[2-(dimethylamino)ethoxy]-5-methoxyphenyl]methanol
CID 43622685
5-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]pentanenitrile
CID 54966057
[3-bromo-5-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanol
CID 112590025
[3,5-dibromo-4-(3-methylsulfanylpropoxy)phenyl]methanol
CID 107738867
(3-bromo-4-butoxy-5-ethoxyphenyl)methanol
CID 43627133
(3,5-dibromo-4-butoxyphenyl)methanol
CID 107738793
1-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-3-butoxypropan-2-ol
CID 107263393
5-(chloromethyl)-2-(2-ethylsulfanylethoxy)-1,3-dimethoxybenzene
CID 113473809
methyl 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]acetate
CID 43622677
(4-heptoxy-3,5-dimethoxyphenyl)methanol
CID 43516772

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanol?
The IUPAC name of [3-bromo-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanol (CID 113473758) is [3-bromo-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanol.
What is the SMILES notation for [3-bromo-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanol?
The canonical SMILES for [3-bromo-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanol is CCSCCCOc1c(Br)cc(CO)cc1OC.
What is the InChIKey of [3-bromo-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanol?
The InChIKey is FLSYDLCFFMTCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO3S/c1-3-18-6-4-5-17-13-11(14)7-10(9-15)8-12(13)16-2/h7-8,15H,3-6,9H2,1-2H3.
What are the key properties of [3-bromo-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanol?
[3-bromo-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanol has a molecular weight of 335.26 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanol is sourced from PubChem (CID 113473758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).