2-[4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine

C12H17NO3S — CID 54914820

IUPAC2-[4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine
SMILESNCCc1ccc(OC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C12H17NO3S/c13-7-5-10-1-3-11(4-2-10)16-12-6-8-17(14,15)9-12/h1-4,12H,5-9,13H2
InChIKeyKKDRXBSBKRGULR-UHFFFAOYSA-N
MW255.34 g/mol
LogP0.75
Rot. Bonds4

About 2-[4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine

2-[4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine (PubChem CID 54914820) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-[4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine.

Molecular Properties

Compound Name2-[4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine
PubChem CID54914820
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-[4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine
SMILESNCCc1ccc(OC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C12H17NO3S/c13-7-5-10-1-3-11(4-2-10)16-12-6-8-17(14,15)9-12/h1-4,12H,5-9,13H2
InChIKeyKKDRXBSBKRGULR-UHFFFAOYSA-N
XLogP0.75
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(4-methylphenoxy)thiolane 1,1-dioxide
CID 7102407
1-[4-(1,1-dioxothiolan-3-yl)oxyphenyl]propan-2-ol
CID 113323142
4-(1,1-dioxothiolan-3-yl)oxybenzonitrile
CID 61058416
2-[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine
CID 61392040
2-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]ethanamine
CID 61057142
2-[4-(4-ethylcyclohexyl)oxyphenyl]ethanamine
CID 64750202
2-[3-bromo-4-(1,1-dioxothiolan-3-yl)oxy-5-ethoxyphenyl]ethanamine
CID 61057141
2-(4-piperidin-3-yloxyphenyl)ethanamine
CID 165357730
3-[4-(bromomethyl)-2-fluorophenoxy]thiolane 1,1-dioxide
CID 107691677
[2-(1,1-dioxothiolan-3-yl)oxy-6-fluorophenyl]methanamine
CID 54914821
3-(1,1-dioxothiolan-3-yl)oxy-4-methylaniline
CID 61058879
1-[5-(1,1-dioxothiolan-3-yl)oxy-2-pyridinyl]propan-2-amine
CID 79800002

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine?
The IUPAC name of 2-[4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine (CID 54914820) is 2-[4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine.
What is the SMILES notation for 2-[4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine?
The canonical SMILES for 2-[4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine is NCCc1ccc(OC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 2-[4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine?
The InChIKey is KKDRXBSBKRGULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c13-7-5-10-1-3-11(4-2-10)16-12-6-8-17(14,15)9-12/h1-4,12H,5-9,13H2.
What are the key properties of 2-[4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine?
2-[4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine has a molecular weight of 255.34 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine is sourced from PubChem (CID 54914820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).