1-[2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine

C12H17NO3S — CID 54914959

IUPAC1-[2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine
SMILESCC(N)c1ccccc1OC1CCS(=O)(=O)C1
InChIInChI=1S/C12H17NO3S/c1-9(13)11-4-2-3-5-12(11)16-10-6-7-17(14,15)8-10/h2-5,9-10H,6-8,13H2,1H3
InChIKeyIALSOLVNJYGGAD-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.27
Rot. Bonds3

About 1-[2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine

1-[2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine (PubChem CID 54914959) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 1-[2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine.

Molecular Properties

Compound Name1-[2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine
PubChem CID54914959
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name1-[2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine
SMILESCC(N)c1ccccc1OC1CCS(=O)(=O)C1
InChIInChI=1S/C12H17NO3S/c1-9(13)11-4-2-3-5-12(11)16-10-6-7-17(14,15)8-10/h2-5,9-10H,6-8,13H2,1H3
InChIKeyIALSOLVNJYGGAD-UHFFFAOYSA-N
XLogP1.27
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanol
CID 54914608
(1R)-1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanamine
CID 55246862
N-[[2-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]-2-methylpropan-1-amine
CID 63056818
3-[2-(bromomethyl)phenoxy]thiolane 1,1-dioxide
CID 61058893
(1S)-1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine
CID 113389808
1-[2-(oxan-4-yloxy)phenyl]ethanamine
CID 61288976
1-[2-(oxetan-3-yloxy)phenyl]ethanamine
CID 83484227
(1R)-1-[2-(3,4-dimethylcyclohexyl)oxyphenyl]ethanamine
CID 64744791
3-naphthalen-1-yloxythiolane 1,1-dioxide
CID 62113334
3-(2,3-dimethylphenoxy)thiolane 1,1-dioxide
CID 83381393
1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanol
CID 55246678
4-(1,1-dioxothiolan-3-yl)oxynaphthalen-1-amine
CID 63691519

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine?
The IUPAC name of 1-[2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine (CID 54914959) is 1-[2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine.
What is the SMILES notation for 1-[2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine?
The canonical SMILES for 1-[2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine is CC(N)c1ccccc1OC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine?
The InChIKey is IALSOLVNJYGGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-9(13)11-4-2-3-5-12(11)16-10-6-7-17(14,15)8-10/h2-5,9-10H,6-8,13H2,1H3.
What are the key properties of 1-[2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine?
1-[2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine has a molecular weight of 255.34 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine is sourced from PubChem (CID 54914959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).