3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]propane-1,2-diol

C11H14BrClO3S — CID 79682748

IUPAC3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]propane-1,2-diol
SMILESOCC(O)CSCCOc1ccc(Cl)cc1Br
InChIInChI=1S/C11H14BrClO3S/c12-10-5-8(13)1-2-11(10)16-3-4-17-7-9(15)6-14/h1-2,5,9,14-15H,3-4,6-7H2
InChIKeyZPNSBIKFCSCIDT-UHFFFAOYSA-N
MW341.65 g/mol
LogP2.57
Rot. Bonds7

About 3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]propane-1,2-diol

3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]propane-1,2-diol (PubChem CID 79682748) has the molecular formula C11H14BrClO3S and a molecular weight of 341.65 g/mol. Its IUPAC name is 3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]propane-1,2-diol
PubChem CID79682748
Molecular FormulaC11H14BrClO3S
Molecular Weight341.65 g/mol
Exact Mass339.95
IUPAC Name3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]propane-1,2-diol
SMILESOCC(O)CSCCOc1ccc(Cl)cc1Br
InChIInChI=1S/C11H14BrClO3S/c12-10-5-8(13)1-2-11(10)16-3-4-17-7-9(15)6-14/h1-2,5,9,14-15H,3-4,6-7H2
InChIKeyZPNSBIKFCSCIDT-UHFFFAOYSA-N
XLogP2.57
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.65
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(2-bromo-4-chlorophenoxy)hexan-1-ol
CID 103801828
1-(2-bromo-4-chlorophenoxy)butan-2-ol
CID 60880670
3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]propane-1,2-diol
CID 71862901
2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-1,3,4-thiadiazole
CID 47114005
3-[2-(3,5-dimethylphenoxy)ethylsulfanyl]propane-1,2-diol
CID 79682193
2-[2-(2-bromo-4-chlorophenoxy)ethyl-ethylamino]ethanol
CID 60685923
methyl 3-(2-bromo-4-chlorophenoxy)propanoate
CID 43089216
2-[2-(2-bromo-4-chlorophenoxy)ethyl-propylamino]ethanol
CID 60694635
4-[2-(2-bromo-4-chlorophenoxy)ethoxy]aniline
CID 43365979
2-[3-(2-bromo-4-chlorophenoxy)propoxy]aniline
CID 43365975
2-(2-bromo-4-chlorophenoxy)ethyl-prop-2-enylazanium
CID 2580880
(3-bromo-4-propoxyphenyl)-(4-chlorophenyl)methanol
CID 104661171

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]propane-1,2-diol?
The IUPAC name of 3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]propane-1,2-diol (CID 79682748) is 3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]propane-1,2-diol is OCC(O)CSCCOc1ccc(Cl)cc1Br.
What is the InChIKey of 3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]propane-1,2-diol?
The InChIKey is ZPNSBIKFCSCIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClO3S/c12-10-5-8(13)1-2-11(10)16-3-4-17-7-9(15)6-14/h1-2,5,9,14-15H,3-4,6-7H2.
What are the key properties of 3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]propane-1,2-diol?
3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]propane-1,2-diol has a molecular weight of 341.65 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]propane-1,2-diol is sourced from PubChem (CID 79682748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).