1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(4-bromophenyl)ethanol

C13H18BrNO3S — CID 115338428

IUPAC1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(4-bromophenyl)ethanol
SMILESCC(O)(c1ccc(Br)cc1)C1(CN)CCS(=O)(=O)C1
InChIInChI=1S/C13H18BrNO3S/c1-12(16,10-2-4-11(14)5-3-10)13(8-15)6-7-19(17,18)9-13/h2-5,16H,6-9,15H2,1H3
InChIKeyAKFHVHRPLWQEOK-UHFFFAOYSA-N
MW348.26 g/mol
LogP1.42
Rot. Bonds3

About 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(4-bromophenyl)ethanol

1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(4-bromophenyl)ethanol (PubChem CID 115338428) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(4-bromophenyl)ethanol.

Molecular Properties

Compound Name1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(4-bromophenyl)ethanol
PubChem CID115338428
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(4-bromophenyl)ethanol
SMILESCC(O)(c1ccc(Br)cc1)C1(CN)CCS(=O)(=O)C1
InChIInChI=1S/C13H18BrNO3S/c1-12(16,10-2-4-11(14)5-3-10)13(8-15)6-7-19(17,18)9-13/h2-5,16H,6-9,15H2,1H3
InChIKeyAKFHVHRPLWQEOK-UHFFFAOYSA-N
XLogP1.42
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(4-bromophenyl)ethanol?
The IUPAC name of 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(4-bromophenyl)ethanol (CID 115338428) is 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(4-bromophenyl)ethanol.
What is the SMILES notation for 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(4-bromophenyl)ethanol?
The canonical SMILES for 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(4-bromophenyl)ethanol is CC(O)(c1ccc(Br)cc1)C1(CN)CCS(=O)(=O)C1.
What is the InChIKey of 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(4-bromophenyl)ethanol?
The InChIKey is AKFHVHRPLWQEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-12(16,10-2-4-11(14)5-3-10)13(8-15)6-7-19(17,18)9-13/h2-5,16H,6-9,15H2,1H3.
What are the key properties of 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(4-bromophenyl)ethanol?
1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(4-bromophenyl)ethanol has a molecular weight of 348.26 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(4-bromophenyl)ethanol is sourced from PubChem (CID 115338428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).