2-(3-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanol

C17H19BrO2S — CID 66158616

IUPAC2-(3-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanol
SMILESCC(C)Oc1ccc(C(O)CSc2cccc(Br)c2)cc1
InChIInChI=1S/C17H19BrO2S/c1-12(2)20-15-8-6-13(7-9-15)17(19)11-21-16-5-3-4-14(18)10-16/h3-10,12,17,19H,11H2,1-2H3
InChIKeyIWFDFGWMWJANBN-UHFFFAOYSA-N
MW367.31 g/mol
LogP5.06
Rot. Bonds6

About 2-(3-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanol

2-(3-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanol (PubChem CID 66158616) has the molecular formula C17H19BrO2S and a molecular weight of 367.31 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanol.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanol
PubChem CID66158616
Molecular FormulaC17H19BrO2S
Molecular Weight367.31 g/mol
Exact Mass366.03
IUPAC Name2-(3-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanol
SMILESCC(C)Oc1ccc(C(O)CSc2cccc(Br)c2)cc1
InChIInChI=1S/C17H19BrO2S/c1-12(2)20-15-8-6-13(7-9-15)17(19)11-21-16-5-3-4-14(18)10-16/h3-10,12,17,19H,11H2,1-2H3
InChIKeyIWFDFGWMWJANBN-UHFFFAOYSA-N
XLogP5.06
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.31
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromophenyl)sulfanyl-1-(4-propoxyphenyl)ethanol
CID 66159989
1-(3-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-ol
CID 63987420
2-(3-bromophenyl)sulfanyl-1-(3-fluoro-4-methylphenyl)ethanol
CID 107128535
1-(3-bromophenyl)sulfanyl-4-methylpentan-2-ol
CID 66159590
2-(3-bromophenyl)sulfanyl-1-(3-fluorophenyl)ethanol
CID 66160966
2-(3-bromophenyl)sulfanyl-1-thiophen-2-ylethanol
CID 63102586
2-(3-bromophenyl)sulfanyl-1-(2,4-dimethylphenyl)ethanol
CID 66161169
1-(3-bromophenyl)sulfanyl-3-(4-propan-2-ylphenyl)propan-2-ol
CID 66143354
1-(3-bromofuran-2-yl)-2-(3-bromophenyl)sulfanylethanol
CID 66160380
1-bromo-3-[2-chloro-2-(4-propan-2-yloxyphenyl)ethyl]benzene
CID 63432687
2-(3-bromophenyl)sulfanyl-1-(2,3-dihydrofuran-5-yl)ethanol
CID 102654730
2-(3-bromophenyl)sulfanyl-1-cycloheptylethanol
CID 82932372

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanol?
The IUPAC name of 2-(3-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanol (CID 66158616) is 2-(3-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanol.
What is the SMILES notation for 2-(3-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanol?
The canonical SMILES for 2-(3-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanol is CC(C)Oc1ccc(C(O)CSc2cccc(Br)c2)cc1.
What is the InChIKey of 2-(3-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanol?
The InChIKey is IWFDFGWMWJANBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO2S/c1-12(2)20-15-8-6-13(7-9-15)17(19)11-21-16-5-3-4-14(18)10-16/h3-10,12,17,19H,11H2,1-2H3.
What are the key properties of 2-(3-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanol?
2-(3-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanol has a molecular weight of 367.31 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanol is sourced from PubChem (CID 66158616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).