2-(3-bromo-4-methoxyphenyl)-1-(4-methylthiomorpholin-3-yl)ethanol

C14H20BrNO2S — CID 103595773

IUPAC2-(3-bromo-4-methoxyphenyl)-1-(4-methylthiomorpholin-3-yl)ethanol
SMILESCOc1ccc(CC(O)C2CSCCN2C)cc1Br
InChIInChI=1S/C14H20BrNO2S/c1-16-5-6-19-9-12(16)13(17)8-10-3-4-14(18-2)11(15)7-10/h3-4,7,12-13,17H,5-6,8-9H2,1-2H3
InChIKeyZQPCNVFWBJCYBZ-UHFFFAOYSA-N
MW346.29 g/mol
LogP2.41
Rot. Bonds4

About 2-(3-bromo-4-methoxyphenyl)-1-(4-methylthiomorpholin-3-yl)ethanol

2-(3-bromo-4-methoxyphenyl)-1-(4-methylthiomorpholin-3-yl)ethanol (PubChem CID 103595773) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-1-(4-methylthiomorpholin-3-yl)ethanol.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-1-(4-methylthiomorpholin-3-yl)ethanol
PubChem CID103595773
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC Name2-(3-bromo-4-methoxyphenyl)-1-(4-methylthiomorpholin-3-yl)ethanol
SMILESCOc1ccc(CC(O)C2CSCCN2C)cc1Br
InChIInChI=1S/C14H20BrNO2S/c1-16-5-6-19-9-12(16)13(17)8-10-3-4-14(18-2)11(15)7-10/h3-4,7,12-13,17H,5-6,8-9H2,1-2H3
InChIKeyZQPCNVFWBJCYBZ-UHFFFAOYSA-N
XLogP2.41
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-fluoro-4-methoxyphenyl)-1-(4-methylthiomorpholin-3-yl)ethanol
CID 103595829
1-(4-methylthiomorpholin-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanol
CID 103595709
2-(4-bromo-2-chlorophenyl)-1-(4-methylthiomorpholin-3-yl)ethanol
CID 103595632
2-(5-bromo-2-fluorophenyl)-1-(4-methylthiomorpholin-3-yl)ethanol
CID 103595830
2-(3-bromo-4-methoxyphenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol
CID 103345212
[2-(5-bromo-2-methoxyphenyl)-1-(4-methylthiomorpholin-3-yl)ethyl]hydrazine
CID 106446415
2-(3-bromo-4-methoxyphenyl)-1-(3-methylcyclopentyl)ethanol
CID 65401348
4-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine
CID 6456105
2-(3-bromo-4-methoxyphenyl)-1-(1,4-dimethylpiperazin-2-yl)-N-methylethanamine
CID 79664162
N'-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111095676
2-(3-bromo-4-methoxyphenyl)-1-(5-methyloxolan-3-yl)ethanol
CID 115779418
2-bromo-1-methoxy-4-(2-methylpropyl)benzene
CID 115044915

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-(4-methylthiomorpholin-3-yl)ethanol?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-(4-methylthiomorpholin-3-yl)ethanol (CID 103595773) is 2-(3-bromo-4-methoxyphenyl)-1-(4-methylthiomorpholin-3-yl)ethanol.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-1-(4-methylthiomorpholin-3-yl)ethanol?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-1-(4-methylthiomorpholin-3-yl)ethanol is COc1ccc(CC(O)C2CSCCN2C)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-1-(4-methylthiomorpholin-3-yl)ethanol?
The InChIKey is ZQPCNVFWBJCYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-16-5-6-19-9-12(16)13(17)8-10-3-4-14(18-2)11(15)7-10/h3-4,7,12-13,17H,5-6,8-9H2,1-2H3.
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-1-(4-methylthiomorpholin-3-yl)ethanol?
2-(3-bromo-4-methoxyphenyl)-1-(4-methylthiomorpholin-3-yl)ethanol has a molecular weight of 346.29 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxyphenyl)-1-(4-methylthiomorpholin-3-yl)ethanol is sourced from PubChem (CID 103595773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).