2-(3-bromophenyl)sulfanyl-1-(5-chloro-1-benzofuran-2-yl)ethanol

C16H12BrClO2S — CID 114726811

IUPAC2-(3-bromophenyl)sulfanyl-1-(5-chloro-1-benzofuran-2-yl)ethanol
SMILESOC(CSc1cccc(Br)c1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C16H12BrClO2S/c17-11-2-1-3-13(8-11)21-9-14(19)16-7-10-6-12(18)4-5-15(10)20-16/h1-8,14,19H,9H2
InChIKeyPLHWXDYTOKIDNB-UHFFFAOYSA-N
MW383.69 g/mol
LogP5.67
Rot. Bonds4

About 2-(3-bromophenyl)sulfanyl-1-(5-chloro-1-benzofuran-2-yl)ethanol

2-(3-bromophenyl)sulfanyl-1-(5-chloro-1-benzofuran-2-yl)ethanol (PubChem CID 114726811) has the molecular formula C16H12BrClO2S and a molecular weight of 383.69 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfanyl-1-(5-chloro-1-benzofuran-2-yl)ethanol.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfanyl-1-(5-chloro-1-benzofuran-2-yl)ethanol
PubChem CID114726811
Molecular FormulaC16H12BrClO2S
Molecular Weight383.69 g/mol
Exact Mass381.94
IUPAC Name2-(3-bromophenyl)sulfanyl-1-(5-chloro-1-benzofuran-2-yl)ethanol
SMILESOC(CSc1cccc(Br)c1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C16H12BrClO2S/c17-11-2-1-3-13(8-11)21-9-14(19)16-7-10-6-12(18)4-5-15(10)20-16/h1-8,14,19H,9H2
InChIKeyPLHWXDYTOKIDNB-UHFFFAOYSA-N
XLogP5.67
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.69
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)sulfanyl-1-(5-methyl-1-benzofuran-2-yl)ethanol
CID 114726793
1-(3-bromophenyl)sulfanyl-3-(3-chlorophenyl)sulfanylpropan-2-ol
CID 66160238
[1-(5-chloro-1-benzofuran-2-yl)-2-phenylsulfanylethyl]hydrazine
CID 105228018
(1S)-1-(5-chloro-1-benzofuran-2-yl)propan-1-ol
CID 96826863
1-(3-bromophenyl)sulfanyl-3-(5-chloro-2-fluorophenyl)propan-2-ol
CID 103048267
1-(5-chloro-1-benzofuran-2-yl)-2-(4-chlorophenyl)ethanol
CID 114726287
1-(3-bromophenyl)sulfanyl-3-(4-chloro-2-fluorophenyl)propan-2-ol
CID 114854776
2-(3-bromophenyl)sulfanyl-1-(2,5-dichlorophenyl)ethanamine
CID 66159806
1-(3-bromofuran-2-yl)-2-(3-bromophenyl)sulfanylethanol
CID 66160380
2-(3-bromophenyl)sulfanyl-1-thiophen-2-ylethanol
CID 63102586
2-(3-bromophenyl)sulfanyl-1-(3-fluorophenyl)ethanol
CID 66160966
(3-bromo-2-chlorophenyl)-(5-chloro-1-benzofuran-2-yl)methanol
CID 115836547

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)sulfanyl-1-(5-chloro-1-benzofuran-2-yl)ethanol?
The IUPAC name of 2-(3-bromophenyl)sulfanyl-1-(5-chloro-1-benzofuran-2-yl)ethanol (CID 114726811) is 2-(3-bromophenyl)sulfanyl-1-(5-chloro-1-benzofuran-2-yl)ethanol.
What is the SMILES notation for 2-(3-bromophenyl)sulfanyl-1-(5-chloro-1-benzofuran-2-yl)ethanol?
The canonical SMILES for 2-(3-bromophenyl)sulfanyl-1-(5-chloro-1-benzofuran-2-yl)ethanol is OC(CSc1cccc(Br)c1)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 2-(3-bromophenyl)sulfanyl-1-(5-chloro-1-benzofuran-2-yl)ethanol?
The InChIKey is PLHWXDYTOKIDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClO2S/c17-11-2-1-3-13(8-11)21-9-14(19)16-7-10-6-12(18)4-5-15(10)20-16/h1-8,14,19H,9H2.
What are the key properties of 2-(3-bromophenyl)sulfanyl-1-(5-chloro-1-benzofuran-2-yl)ethanol?
2-(3-bromophenyl)sulfanyl-1-(5-chloro-1-benzofuran-2-yl)ethanol has a molecular weight of 383.69 g/mol, XLogP of 5.67, 4 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-(5-chloro-1-benzofuran-2-yl)ethanol is sourced from PubChem (CID 114726811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).