2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine

C13H25NO3S — CID 55091719

IUPAC2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine
SMILESCCNCC(CC1CCCO1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H25NO3S/c1-2-14-9-12(8-13-4-3-6-17-13)11-5-7-18(15,16)10-11/h11-14H,2-10H2,1H3
InChIKeyOGJXVKKIPFGVHQ-UHFFFAOYSA-N
MW275.41 g/mol
LogP1.22
Rot. Bonds6

About 2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine

2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine (PubChem CID 55091719) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine
PubChem CID55091719
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Name2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine
SMILESCCNCC(CC1CCCO1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H25NO3S/c1-2-14-9-12(8-13-4-3-6-17-13)11-5-7-18(15,16)10-11/h11-14H,2-10H2,1H3
InChIKeyOGJXVKKIPFGVHQ-UHFFFAOYSA-N
XLogP1.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine (CID 55091719) is 2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine is CCNCC(CC1CCCO1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine?
The InChIKey is OGJXVKKIPFGVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-2-14-9-12(8-13-4-3-6-17-13)11-5-7-18(15,16)10-11/h11-14H,2-10H2,1H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine?
2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine has a molecular weight of 275.41 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine is sourced from PubChem (CID 55091719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).