1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol

C14H19BrO5S — CID 103524551

IUPAC1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol
SMILESCOc1ccc(C(O)CC2CCS(=O)(=O)C2)c(OC)c1Br
InChIInChI=1S/C14H19BrO5S/c1-19-12-4-3-10(14(20-2)13(12)15)11(16)7-9-5-6-21(17,18)8-9/h3-4,9,11,16H,5-8H2,1-2H3
InChIKeyPAVODJZIHWTZSL-UHFFFAOYSA-N
MW379.27 g/mol
LogP2.32
Rot. Bonds5

About 1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol

1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol (PubChem CID 103524551) has the molecular formula C14H19BrO5S and a molecular weight of 379.27 g/mol. Its IUPAC name is 1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol.

Molecular Properties

Compound Name1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol
PubChem CID103524551
Molecular FormulaC14H19BrO5S
Molecular Weight379.27 g/mol
Exact Mass378.01
IUPAC Name1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol
SMILESCOc1ccc(C(O)CC2CCS(=O)(=O)C2)c(OC)c1Br
InChIInChI=1S/C14H19BrO5S/c1-19-12-4-3-10(14(20-2)13(12)15)11(16)7-9-5-6-21(17,18)8-9/h3-4,9,11,16H,5-8H2,1-2H3
InChIKeyPAVODJZIHWTZSL-UHFFFAOYSA-N
XLogP2.32
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,1-dioxothiolan-3-yl)-1-(2-methoxy-5-methylphenyl)ethanol
CID 105094959
1-(2,6-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol
CID 105131622
1-(3-bromo-2,4-dimethoxyphenyl)-2-(3-ethoxycyclobutyl)ethanol
CID 103165538
2-(1,1-dioxothiolan-3-yl)-1-naphthalen-1-ylethanol
CID 105092607
(4S)-4-(3-bromo-2,4-dimethoxyphenyl)-4-hydroxybutanoic acid
CID 114207364
1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxybutan-1-ol
CID 103523197
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 47158153
1-(3-bromo-4-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
CID 105111135
(3-bromo-2,4-dimethoxyphenyl)-(2,2-dimethylcyclohexyl)methanol
CID 107181873
2-cyclobutyl-1-(4-methoxynaphthalen-1-yl)ethanol
CID 103165335
1-(3-bromo-2,4-dimethoxyphenyl)-2-(propylamino)ethanol
CID 103524083
1-(5-chloro-2-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
CID 105141005

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol?
The IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol (CID 103524551) is 1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol.
What is the SMILES notation for 1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol?
The canonical SMILES for 1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol is COc1ccc(C(O)CC2CCS(=O)(=O)C2)c(OC)c1Br.
What is the InChIKey of 1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol?
The InChIKey is PAVODJZIHWTZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO5S/c1-19-12-4-3-10(14(20-2)13(12)15)11(16)7-9-5-6-21(17,18)8-9/h3-4,9,11,16H,5-8H2,1-2H3.
What are the key properties of 1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol?
1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol has a molecular weight of 379.27 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol is sourced from PubChem (CID 103524551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).