4-[2-(1-aminoethyl)-5-bromophenoxy]-1,1-dioxothiolan-3-ol

C12H16BrNO4S — CID 102946444

IUPAC4-[2-(1-aminoethyl)-5-bromophenoxy]-1,1-dioxothiolan-3-ol
SMILESCC(N)c1ccc(Br)cc1OC1CS(=O)(=O)CC1O
InChIInChI=1S/C12H16BrNO4S/c1-7(14)9-3-2-8(13)4-11(9)18-12-6-19(16,17)5-10(12)15/h2-4,7,10,12,15H,5-6,14H2,1H3
InChIKeyHYDMJWJLXKPTJX-UHFFFAOYSA-N
MW350.23 g/mol
LogP1.01
Rot. Bonds3

About 4-[2-(1-aminoethyl)-5-bromophenoxy]-1,1-dioxothiolan-3-ol

4-[2-(1-aminoethyl)-5-bromophenoxy]-1,1-dioxothiolan-3-ol (PubChem CID 102946444) has the molecular formula C12H16BrNO4S and a molecular weight of 350.23 g/mol. Its IUPAC name is 4-[2-(1-aminoethyl)-5-bromophenoxy]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[2-(1-aminoethyl)-5-bromophenoxy]-1,1-dioxothiolan-3-ol
PubChem CID102946444
Molecular FormulaC12H16BrNO4S
Molecular Weight350.23 g/mol
Exact Mass349.00
IUPAC Name4-[2-(1-aminoethyl)-5-bromophenoxy]-1,1-dioxothiolan-3-ol
SMILESCC(N)c1ccc(Br)cc1OC1CS(=O)(=O)CC1O
InChIInChI=1S/C12H16BrNO4S/c1-7(14)9-3-2-8(13)4-11(9)18-12-6-19(16,17)5-10(12)15/h2-4,7,10,12,15H,5-6,14H2,1H3
InChIKeyHYDMJWJLXKPTJX-UHFFFAOYSA-N
XLogP1.01
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[2-(1-aminoethyl)-5-bromophenoxy]-1,1-dioxothiolan-3-ol with MolForge

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Related Compounds

4-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]-1,1-dioxothiolan-3-ol
CID 102947240
4-[4-(1-aminoethyl)-3-fluorophenoxy]-1,1-dioxothiolan-3-ol
CID 107716005
1,1-dioxo-4-(2-propan-2-ylphenoxy)thiolan-3-ol
CID 60880293
1-(4-bromo-2-cyclopentyloxyphenyl)ethanamine
CID 82975923
2-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]cyclopentan-1-ol
CID 63367803
4-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1,1-dioxothiolan-3-ol
CID 60882180
(1R)-1-[4-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanol
CID 102948735
(1S)-1-[4-bromo-2-(cyclopropylmethoxy)phenyl]ethanamine
CID 102946973
2-[2-(1-aminoethyl)-5-bromophenoxy]acetamide
CID 102946264
(1S)-1-[4-bromo-2-(3-methoxycyclohexyl)oxyphenyl]ethanamine
CID 102946940
4-(2,4-difluorophenoxy)-1,1-dioxothiolan-3-ol
CID 60878407
2-[2-(1-aminoethyl)-5-bromophenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 102946345

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-aminoethyl)-5-bromophenoxy]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[2-(1-aminoethyl)-5-bromophenoxy]-1,1-dioxothiolan-3-ol (CID 102946444) is 4-[2-(1-aminoethyl)-5-bromophenoxy]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[2-(1-aminoethyl)-5-bromophenoxy]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[2-(1-aminoethyl)-5-bromophenoxy]-1,1-dioxothiolan-3-ol is CC(N)c1ccc(Br)cc1OC1CS(=O)(=O)CC1O.
What is the InChIKey of 4-[2-(1-aminoethyl)-5-bromophenoxy]-1,1-dioxothiolan-3-ol?
The InChIKey is HYDMJWJLXKPTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S/c1-7(14)9-3-2-8(13)4-11(9)18-12-6-19(16,17)5-10(12)15/h2-4,7,10,12,15H,5-6,14H2,1H3.
What are the key properties of 4-[2-(1-aminoethyl)-5-bromophenoxy]-1,1-dioxothiolan-3-ol?
4-[2-(1-aminoethyl)-5-bromophenoxy]-1,1-dioxothiolan-3-ol has a molecular weight of 350.23 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-aminoethyl)-5-bromophenoxy]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 102946444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).