1-(1,1-dioxothiolan-3-yl)-2-(3-methoxyphenoxy)ethanamine

C13H19NO4S — CID 117237344

IUPAC1-(1,1-dioxothiolan-3-yl)-2-(3-methoxyphenoxy)ethanamine
SMILESCOc1cccc(OCC(N)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H19NO4S/c1-17-11-3-2-4-12(7-11)18-8-13(14)10-5-6-19(15,16)9-10/h2-4,7,10,13H,5-6,8-9,14H2,1H3
InChIKeyILYLPZQUUWLIGR-UHFFFAOYSA-N
MW285.36 g/mol
LogP0.84
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-2-(3-methoxyphenoxy)ethanamine

1-(1,1-dioxothiolan-3-yl)-2-(3-methoxyphenoxy)ethanamine (PubChem CID 117237344) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-(3-methoxyphenoxy)ethanamine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-(3-methoxyphenoxy)ethanamine
PubChem CID117237344
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-(3-methoxyphenoxy)ethanamine
SMILESCOc1cccc(OCC(N)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H19NO4S/c1-17-11-3-2-4-12(7-11)18-8-13(14)10-5-6-19(15,16)9-10/h2-4,7,10,13H,5-6,8-9,14H2,1H3
InChIKeyILYLPZQUUWLIGR-UHFFFAOYSA-N
XLogP0.84
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66033971
[(3R)-1,1-dioxothiolan-3-yl] 2-(3-methoxyphenoxy)acetate
CID 2331696
1-cyclopentyl-2-(3-ethoxyphenoxy)ethanamine
CID 104749344
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methoxyphenoxy)acetamide
CID 7090744
1-cyclopentyl-2-(3,5-dimethoxyphenoxy)ethanamine
CID 104749121
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-methoxyphenoxy)-N-methylacetamide
CID 7090839
1-cyclopropyl-2-(3-ethylphenoxy)ethanamine
CID 63907502
N-[(1R)-1-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 81375776
3-[1-(2-bromo-5-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide
CID 66034411
4-[3-amino-2-(1,1-dioxothiolan-3-yl)propoxy]phenol
CID 117237935
2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine
CID 106867239
O-(3-methoxyphenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
CID 102566969

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-(3-methoxyphenoxy)ethanamine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-(3-methoxyphenoxy)ethanamine (CID 117237344) is 1-(1,1-dioxothiolan-3-yl)-2-(3-methoxyphenoxy)ethanamine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-(3-methoxyphenoxy)ethanamine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-(3-methoxyphenoxy)ethanamine is COc1cccc(OCC(N)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-(3-methoxyphenoxy)ethanamine?
The InChIKey is ILYLPZQUUWLIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-17-11-3-2-4-12(7-11)18-8-13(14)10-5-6-19(15,16)9-10/h2-4,7,10,13H,5-6,8-9,14H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-(3-methoxyphenoxy)ethanamine?
1-(1,1-dioxothiolan-3-yl)-2-(3-methoxyphenoxy)ethanamine has a molecular weight of 285.36 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-2-(3-methoxyphenoxy)ethanamine is sourced from PubChem (CID 117237344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).