4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol

C13H18BrNO5S — CID 60887150

IUPAC4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol
SMILESCNCc1cc(Br)c(OC2CS(=O)(=O)CC2O)c(OC)c1
InChIInChI=1S/C13H18BrNO5S/c1-15-5-8-3-9(14)13(11(4-8)19-2)20-12-7-21(17,18)6-10(12)16/h3-4,10,12,15-16H,5-7H2,1-2H3
InChIKeyUTMIAJHROHECIH-UHFFFAOYSA-N
MW380.26 g/mol
LogP0.71
Rot. Bonds5

About 4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol

4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol (PubChem CID 60887150) has the molecular formula C13H18BrNO5S and a molecular weight of 380.26 g/mol. Its IUPAC name is 4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol
PubChem CID60887150
Molecular FormulaC13H18BrNO5S
Molecular Weight380.26 g/mol
Exact Mass379.01
IUPAC Name4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol
SMILESCNCc1cc(Br)c(OC2CS(=O)(=O)CC2O)c(OC)c1
InChIInChI=1S/C13H18BrNO5S/c1-15-5-8-3-9(14)13(11(4-8)19-2)20-12-7-21(17,18)6-10(12)16/h3-4,10,12,15-16H,5-7H2,1-2H3
InChIKeyUTMIAJHROHECIH-UHFFFAOYSA-N
XLogP0.71
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol
CID 104664417
1-[3-bromo-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]-N-methylmethanamine
CID 60887344
2-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-methylacetamide
CID 43622304
methyl 3-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-2,2-dimethylpropanoate
CID 79620889
1-[3-bromo-5-methoxy-4-(oxan-3-yloxy)phenyl]-N-methylmethanamine
CID 107134312
6-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]hexan-1-ol
CID 107702470
N-methyl-1-(3,4,5-trimethoxyphenyl)methanamine
CID 521855
4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-methylbutanamide
CID 63891811
1-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-3-methoxypropan-2-ol
CID 63929607
4-[2-(hydroxymethyl)-6-methoxyphenoxy]-1,1-dioxothiolan-3-ol
CID 60884886
1-[3-bromo-5-methoxy-4-(2-methylidenebutoxy)phenyl]-N-methylmethanamine
CID 66045193
1-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]-N-methylmethanamine
CID 43622288

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol (CID 60887150) is 4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol is CNCc1cc(Br)c(OC2CS(=O)(=O)CC2O)c(OC)c1.
What is the InChIKey of 4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol?
The InChIKey is UTMIAJHROHECIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO5S/c1-15-5-8-3-9(14)13(11(4-8)19-2)20-12-7-21(17,18)6-10(12)16/h3-4,10,12,15-16H,5-7H2,1-2H3.
What are the key properties of 4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol?
4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol has a molecular weight of 380.26 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 60887150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).