2-(4-bromo-2-fluorophenyl)-1-(thian-2-yl)ethanol

C13H16BrFOS — CID 80621746

IUPAC2-(4-bromo-2-fluorophenyl)-1-(thian-2-yl)ethanol
SMILESOC(Cc1ccc(Br)cc1F)C1CCCCS1
InChIInChI=1S/C13H16BrFOS/c14-10-5-4-9(11(15)8-10)7-12(16)13-3-1-2-6-17-13/h4-5,8,12-13,16H,1-3,6-7H2
InChIKeyISDHZBFMBVHWKD-UHFFFAOYSA-N
MW319.24 g/mol
LogP3.78
Rot. Bonds3

About 2-(4-bromo-2-fluorophenyl)-1-(thian-2-yl)ethanol

2-(4-bromo-2-fluorophenyl)-1-(thian-2-yl)ethanol (PubChem CID 80621746) has the molecular formula C13H16BrFOS and a molecular weight of 319.24 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-1-(thian-2-yl)ethanol.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-1-(thian-2-yl)ethanol
PubChem CID80621746
Molecular FormulaC13H16BrFOS
Molecular Weight319.24 g/mol
Exact Mass318.01
IUPAC Name2-(4-bromo-2-fluorophenyl)-1-(thian-2-yl)ethanol
SMILESOC(Cc1ccc(Br)cc1F)C1CCCCS1
InChIInChI=1S/C13H16BrFOS/c14-10-5-4-9(11(15)8-10)7-12(16)13-3-1-2-6-17-13/h4-5,8,12-13,16H,1-3,6-7H2
InChIKeyISDHZBFMBVHWKD-UHFFFAOYSA-N
XLogP3.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromo-2-fluorophenyl)-N-methyl-1-(thian-2-yl)ethanamine
CID 80627565
2-(4-bromo-2-fluorophenyl)-1-piperidin-2-ylethanol
CID 106634576
2-(4-bromo-2-fluorophenyl)-1-(2-methylcyclopropyl)ethanol
CID 65422333
2-(4-bromo-2-fluorophenyl)-1-cycloheptylethanamine
CID 65399396
2-(2,3-dichlorophenyl)-1-(thian-2-yl)ethanol
CID 107308228
2-(4-bromo-2-fluorophenyl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)ethanol
CID 65411188
2-(4-iodophenyl)-1-(thian-2-yl)ethanol
CID 80623165
2-(2-bromo-4-fluorophenyl)-1-(thian-2-yl)ethanamine
CID 80626889
(2S)-1-(4-bromo-2-fluorophenyl)butan-2-ol
CID 94505320
3-(4-bromo-2-fluorophenyl)-1-cyclohexyl-1-hydroxypropan-2-one
CID 103457440
1-cyclohexyl-2-(2,4-difluorophenyl)ethanol
CID 62195897
2-(5-chloro-2-methoxyphenyl)-1-(thiolan-2-yl)ethanol
CID 80621737

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-1-(thian-2-yl)ethanol?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-1-(thian-2-yl)ethanol (CID 80621746) is 2-(4-bromo-2-fluorophenyl)-1-(thian-2-yl)ethanol.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-1-(thian-2-yl)ethanol?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-1-(thian-2-yl)ethanol is OC(Cc1ccc(Br)cc1F)C1CCCCS1.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-1-(thian-2-yl)ethanol?
The InChIKey is ISDHZBFMBVHWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFOS/c14-10-5-4-9(11(15)8-10)7-12(16)13-3-1-2-6-17-13/h4-5,8,12-13,16H,1-3,6-7H2.
What are the key properties of 2-(4-bromo-2-fluorophenyl)-1-(thian-2-yl)ethanol?
2-(4-bromo-2-fluorophenyl)-1-(thian-2-yl)ethanol has a molecular weight of 319.24 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-1-(thian-2-yl)ethanol is sourced from PubChem (CID 80621746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).