2-(2-bromo-5-fluorophenyl)-1-(2-methylthiolan-2-yl)ethanol

C13H16BrFOS — CID 105088454

IUPAC2-(2-bromo-5-fluorophenyl)-1-(2-methylthiolan-2-yl)ethanol
SMILESCC1(C(O)Cc2cc(F)ccc2Br)CCCS1
InChIInChI=1S/C13H16BrFOS/c1-13(5-2-6-17-13)12(16)8-9-7-10(15)3-4-11(9)14/h3-4,7,12,16H,2,5-6,8H2,1H3
InChIKeyBMGGRCAGDVCMTH-UHFFFAOYSA-N
MW319.24 g/mol
LogP3.78
Rot. Bonds3

About 2-(2-bromo-5-fluorophenyl)-1-(2-methylthiolan-2-yl)ethanol

2-(2-bromo-5-fluorophenyl)-1-(2-methylthiolan-2-yl)ethanol (PubChem CID 105088454) has the molecular formula C13H16BrFOS and a molecular weight of 319.24 g/mol. Its IUPAC name is 2-(2-bromo-5-fluorophenyl)-1-(2-methylthiolan-2-yl)ethanol.

Molecular Properties

Compound Name2-(2-bromo-5-fluorophenyl)-1-(2-methylthiolan-2-yl)ethanol
PubChem CID105088454
Molecular FormulaC13H16BrFOS
Molecular Weight319.24 g/mol
Exact Mass318.01
IUPAC Name2-(2-bromo-5-fluorophenyl)-1-(2-methylthiolan-2-yl)ethanol
SMILESCC1(C(O)Cc2cc(F)ccc2Br)CCCS1
InChIInChI=1S/C13H16BrFOS/c1-13(5-2-6-17-13)12(16)8-9-7-10(15)3-4-11(9)14/h3-4,7,12,16H,2,5-6,8H2,1H3
InChIKeyBMGGRCAGDVCMTH-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-(2-bromo-5-fluorophenyl)-1-(2-methyloxan-2-yl)ethanol
CID 80684366
2-(3-bromo-4-methoxyphenyl)-1-(2-methylthiolan-2-yl)ethanol
CID 105082243
2-(2,5-difluorophenyl)-N-methyl-1-(2-methylthiolan-2-yl)ethanamine
CID 105105246
2-(2-bromo-5-fluorophenyl)-N-methyl-1-(1-methylcyclopentyl)ethanamine
CID 115843879
2-(2-bromo-5-fluorophenyl)-1-(1-methylcyclopentyl)ethanamine
CID 115843507
(2,5-difluorophenyl)-(2-methylthiolan-2-yl)methanol
CID 105094902
(3-fluorophenyl)-(2-methylthiolan-2-yl)methanol
CID 105078411
1-[(2-bromo-5-fluorophenyl)methyl]cyclopropan-1-ol
CID 117364001
(2-chloro-5-fluorophenyl)-(2-methylthiolan-2-yl)methanol
CID 105397588
2-(2-bromo-5-fluorophenyl)-1-(4-methylphenyl)ethanol
CID 62608724
2-(2-bromo-5-fluorophenyl)-1-(2,2-dimethylcyclopropyl)-N-methylethanamine
CID 107004316
(2-bromo-5-fluorophenyl)-(2-methylthiolan-2-yl)methanone
CID 81451772

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-fluorophenyl)-1-(2-methylthiolan-2-yl)ethanol?
The IUPAC name of 2-(2-bromo-5-fluorophenyl)-1-(2-methylthiolan-2-yl)ethanol (CID 105088454) is 2-(2-bromo-5-fluorophenyl)-1-(2-methylthiolan-2-yl)ethanol.
What is the SMILES notation for 2-(2-bromo-5-fluorophenyl)-1-(2-methylthiolan-2-yl)ethanol?
The canonical SMILES for 2-(2-bromo-5-fluorophenyl)-1-(2-methylthiolan-2-yl)ethanol is CC1(C(O)Cc2cc(F)ccc2Br)CCCS1.
What is the InChIKey of 2-(2-bromo-5-fluorophenyl)-1-(2-methylthiolan-2-yl)ethanol?
The InChIKey is BMGGRCAGDVCMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFOS/c1-13(5-2-6-17-13)12(16)8-9-7-10(15)3-4-11(9)14/h3-4,7,12,16H,2,5-6,8H2,1H3.
What are the key properties of 2-(2-bromo-5-fluorophenyl)-1-(2-methylthiolan-2-yl)ethanol?
2-(2-bromo-5-fluorophenyl)-1-(2-methylthiolan-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-(2-bromo-5-fluorophenyl)-1-(2-methylthiolan-2-yl)ethanol is sourced from PubChem (CID 105088454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).