2-[3-(1,1-dioxothiolan-3-yl)phenyl]propan-1-amine

C13H19NO2S — CID 84804497

IUPAC2-[3-(1,1-dioxothiolan-3-yl)phenyl]propan-1-amine
SMILESCC(CN)c1cccc(C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H19NO2S/c1-10(8-14)11-3-2-4-12(7-11)13-5-6-17(15,16)9-13/h2-4,7,10,13H,5-6,8-9,14H2,1H3
InChIKeyGHXWOYNXPSMOGN-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.65
Rot. Bonds3

About 2-[3-(1,1-dioxothiolan-3-yl)phenyl]propan-1-amine

2-[3-(1,1-dioxothiolan-3-yl)phenyl]propan-1-amine (PubChem CID 84804497) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-[3-(1,1-dioxothiolan-3-yl)phenyl]propan-1-amine.

Molecular Properties

Compound Name2-[3-(1,1-dioxothiolan-3-yl)phenyl]propan-1-amine
PubChem CID84804497
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-[3-(1,1-dioxothiolan-3-yl)phenyl]propan-1-amine
SMILESCC(CN)c1cccc(C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H19NO2S/c1-10(8-14)11-3-2-4-12(7-11)13-5-6-17(15,16)9-13/h2-4,7,10,13H,5-6,8-9,14H2,1H3
InChIKeyGHXWOYNXPSMOGN-UHFFFAOYSA-N
XLogP1.65
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-dioxothiolan-3-yl)phenyl]propan-1-amine?
The IUPAC name of 2-[3-(1,1-dioxothiolan-3-yl)phenyl]propan-1-amine (CID 84804497) is 2-[3-(1,1-dioxothiolan-3-yl)phenyl]propan-1-amine.
What is the SMILES notation for 2-[3-(1,1-dioxothiolan-3-yl)phenyl]propan-1-amine?
The canonical SMILES for 2-[3-(1,1-dioxothiolan-3-yl)phenyl]propan-1-amine is CC(CN)c1cccc(C2CCS(=O)(=O)C2)c1.
What is the InChIKey of 2-[3-(1,1-dioxothiolan-3-yl)phenyl]propan-1-amine?
The InChIKey is GHXWOYNXPSMOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-10(8-14)11-3-2-4-12(7-11)13-5-6-17(15,16)9-13/h2-4,7,10,13H,5-6,8-9,14H2,1H3.
What are the key properties of 2-[3-(1,1-dioxothiolan-3-yl)phenyl]propan-1-amine?
2-[3-(1,1-dioxothiolan-3-yl)phenyl]propan-1-amine has a molecular weight of 253.37 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-dioxothiolan-3-yl)phenyl]propan-1-amine is sourced from PubChem (CID 84804497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).