1-[3-bromo-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanol

C16H17BrOS — CID 63814157

IUPAC1-[3-bromo-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanol
SMILESCc1ccc(C)c(Sc2ccc(C(C)O)cc2Br)c1
InChIInChI=1S/C16H17BrOS/c1-10-4-5-11(2)16(8-10)19-15-7-6-13(12(3)18)9-14(15)17/h4-9,12,18H,1-3H3
InChIKeyKOMYAQXHVPBUAF-UHFFFAOYSA-N
MW337.28 g/mol
LogP5.27
Rot. Bonds3

About 1-[3-bromo-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanol

1-[3-bromo-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanol (PubChem CID 63814157) has the molecular formula C16H17BrOS and a molecular weight of 337.28 g/mol. Its IUPAC name is 1-[3-bromo-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanol.

Molecular Properties

Compound Name1-[3-bromo-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanol
PubChem CID63814157
Molecular FormulaC16H17BrOS
Molecular Weight337.28 g/mol
Exact Mass336.02
IUPAC Name1-[3-bromo-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanol
SMILESCc1ccc(C)c(Sc2ccc(C(C)O)cc2Br)c1
InChIInChI=1S/C16H17BrOS/c1-10-4-5-11(2)16(8-10)19-15-7-6-13(12(3)18)9-14(15)17/h4-9,12,18H,1-3H3
InChIKeyKOMYAQXHVPBUAF-UHFFFAOYSA-N
XLogP5.27
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.28
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-bromo-4-(4-methylphenyl)sulfanylphenyl]ethanol
CID 63814435
(1R)-1-[4-(2,5-dimethylphenyl)sulfanylphenyl]ethanol
CID 55238900
3-bromo-4-(2,5-dimethylphenyl)sulfanylbenzonitrile
CID 82799241
(1S)-1-[3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]ethanol
CID 65041045
(1R)-1-(3-bromo-4-pyrimidin-2-ylsulfanylphenyl)ethanol
CID 78952023
(1R)-1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanol
CID 78951403
(1S)-1-[3-bromo-4-(2-methoxyphenyl)sulfanylphenyl]ethanol
CID 78951620
1-(3-bromo-4-ethylsulfanylphenyl)ethanol
CID 63813802
1-[2-(2,5-dimethylphenyl)sulfanylphenyl]ethanol
CID 55238711
(1R)-1-[3-bromo-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanol
CID 78951532
3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]sulfanylbutan-2-ol
CID 107772323
(1S)-1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanol
CID 78951799

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanol?
The IUPAC name of 1-[3-bromo-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanol (CID 63814157) is 1-[3-bromo-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanol.
What is the SMILES notation for 1-[3-bromo-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanol?
The canonical SMILES for 1-[3-bromo-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanol is Cc1ccc(C)c(Sc2ccc(C(C)O)cc2Br)c1.
What is the InChIKey of 1-[3-bromo-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanol?
The InChIKey is KOMYAQXHVPBUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrOS/c1-10-4-5-11(2)16(8-10)19-15-7-6-13(12(3)18)9-14(15)17/h4-9,12,18H,1-3H3.
What are the key properties of 1-[3-bromo-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanol?
1-[3-bromo-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanol has a molecular weight of 337.28 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanol is sourced from PubChem (CID 63814157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).