(1S)-1-[3-bromo-4-(2-methoxyphenyl)sulfanylphenyl]ethanol

C15H15BrO2S — CID 78951620

IUPAC(1S)-1-[3-bromo-4-(2-methoxyphenyl)sulfanylphenyl]ethanol
SMILESCOc1ccccc1Sc1ccc([C@H](C)O)cc1Br
InChIInChI=1S/C15H15BrO2S/c1-10(17)11-7-8-14(12(16)9-11)19-15-6-4-3-5-13(15)18-2/h3-10,17H,1-2H3/t10-/m0/s1
InChIKeyTWGBBWXVNKVESZ-JTQLQIEISA-N
MW339.25 g/mol
LogP4.66
Rot. Bonds4

About (1S)-1-[3-bromo-4-(2-methoxyphenyl)sulfanylphenyl]ethanol

(1S)-1-[3-bromo-4-(2-methoxyphenyl)sulfanylphenyl]ethanol (PubChem CID 78951620) has the molecular formula C15H15BrO2S and a molecular weight of 339.25 g/mol. Its IUPAC name is (1S)-1-[3-bromo-4-(2-methoxyphenyl)sulfanylphenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-bromo-4-(2-methoxyphenyl)sulfanylphenyl]ethanol
PubChem CID78951620
Molecular FormulaC15H15BrO2S
Molecular Weight339.25 g/mol
Exact Mass338.00
IUPAC Name(1S)-1-[3-bromo-4-(2-methoxyphenyl)sulfanylphenyl]ethanol
SMILESCOc1ccccc1Sc1ccc([C@H](C)O)cc1Br
InChIInChI=1S/C15H15BrO2S/c1-10(17)11-7-8-14(12(16)9-11)19-15-6-4-3-5-13(15)18-2/h3-10,17H,1-2H3/t10-/m0/s1
InChIKeyTWGBBWXVNKVESZ-JTQLQIEISA-N
XLogP4.66
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.25
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[5-fluoro-2-(2-methoxyphenyl)sulfanylphenyl]ethanol
CID 78951739
1-[2-(2-methoxyphenyl)sulfanylphenyl]ethanol
CID 63835196
1-[3-bromo-4-(2-methoxy-N-methylanilino)phenyl]ethanol
CID 62911327
(1R)-1-(3-bromo-4-pyrimidin-2-ylsulfanylphenyl)ethanol
CID 78952023
1-[3-bromo-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanol
CID 63814157
1-[3-bromo-4-(4-methylphenyl)sulfanylphenyl]ethanol
CID 63814435
(1R)-1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanol
CID 78951403
1-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]ethanol
CID 63813423
1-(3-bromo-4-ethylsulfanylphenyl)ethanol
CID 63813802
(1S)-1-[3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]ethanol
CID 65041045
(1S)-1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanol
CID 78951799
3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]sulfanylbutan-2-ol
CID 107772323

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-bromo-4-(2-methoxyphenyl)sulfanylphenyl]ethanol?
The IUPAC name of (1S)-1-[3-bromo-4-(2-methoxyphenyl)sulfanylphenyl]ethanol (CID 78951620) is (1S)-1-[3-bromo-4-(2-methoxyphenyl)sulfanylphenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-bromo-4-(2-methoxyphenyl)sulfanylphenyl]ethanol?
The canonical SMILES for (1S)-1-[3-bromo-4-(2-methoxyphenyl)sulfanylphenyl]ethanol is COc1ccccc1Sc1ccc([C@H](C)O)cc1Br.
What is the InChIKey of (1S)-1-[3-bromo-4-(2-methoxyphenyl)sulfanylphenyl]ethanol?
The InChIKey is TWGBBWXVNKVESZ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15BrO2S/c1-10(17)11-7-8-14(12(16)9-11)19-15-6-4-3-5-13(15)18-2/h3-10,17H,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-[3-bromo-4-(2-methoxyphenyl)sulfanylphenyl]ethanol?
(1S)-1-[3-bromo-4-(2-methoxyphenyl)sulfanylphenyl]ethanol has a molecular weight of 339.25 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-bromo-4-(2-methoxyphenyl)sulfanylphenyl]ethanol is sourced from PubChem (CID 78951620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).