1-[3-bromo-4-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanol

C15H14BrClOS — CID 114792436

IUPAC1-[3-bromo-4-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanol
SMILESCC(O)c1ccc(SCc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C15H14BrClOS/c1-10(18)12-4-7-15(14(16)8-12)19-9-11-2-5-13(17)6-3-11/h2-8,10,18H,9H2,1H3
InChIKeyOAKREBZSPIDZKN-UHFFFAOYSA-N
MW357.70 g/mol
LogP5.45
Rot. Bonds4

About 1-[3-bromo-4-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanol

1-[3-bromo-4-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanol (PubChem CID 114792436) has the molecular formula C15H14BrClOS and a molecular weight of 357.70 g/mol. Its IUPAC name is 1-[3-bromo-4-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanol.

Molecular Properties

Compound Name1-[3-bromo-4-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanol
PubChem CID114792436
Molecular FormulaC15H14BrClOS
Molecular Weight357.70 g/mol
Exact Mass355.96
IUPAC Name1-[3-bromo-4-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanol
SMILESCC(O)c1ccc(SCc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C15H14BrClOS/c1-10(18)12-4-7-15(14(16)8-12)19-9-11-2-5-13(17)6-3-11/h2-8,10,18H,9H2,1H3
InChIKeyOAKREBZSPIDZKN-UHFFFAOYSA-N
XLogP5.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.70
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 63813802
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1-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanol
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3-[2-bromo-4-(1-hydroxyethyl)phenyl]sulfanyl-2-methylpropan-1-ol
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(1R)-1-(3-bromo-4-chlorophenyl)ethanol
CID 112756230
3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]sulfanylbutan-2-ol
CID 107772323
(4-benzylsulfanyl-3-bromophenyl)methanol
CID 114063168
(1R)-1-(3-bromo-4-pyrimidin-2-ylsulfanylphenyl)ethanol
CID 78952023
1-[3-bromo-4-(4-methylphenyl)sulfanylphenyl]ethanol
CID 63814435
(1S)-1-[3-bromo-4-(diethylamino)phenyl]ethanol
CID 78939147

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanol?
The IUPAC name of 1-[3-bromo-4-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanol (CID 114792436) is 1-[3-bromo-4-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanol.
What is the SMILES notation for 1-[3-bromo-4-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanol?
The canonical SMILES for 1-[3-bromo-4-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanol is CC(O)c1ccc(SCc2ccc(Cl)cc2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanol?
The InChIKey is OAKREBZSPIDZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClOS/c1-10(18)12-4-7-15(14(16)8-12)19-9-11-2-5-13(17)6-3-11/h2-8,10,18H,9H2,1H3.
What are the key properties of 1-[3-bromo-4-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanol?
1-[3-bromo-4-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanol has a molecular weight of 357.70 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanol is sourced from PubChem (CID 114792436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).