2-(1,1-dioxothiolan-3-yl)-2-ethylhexan-1-amine

C12H25NO2S — CID 62725901

IUPAC2-(1,1-dioxothiolan-3-yl)-2-ethylhexan-1-amine
SMILESCCCCC(CC)(CN)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H25NO2S/c1-3-5-7-12(4-2,10-13)11-6-8-16(14,15)9-11/h11H,3-10,13H2,1-2H3
InChIKeyLYHPIKPEFBTNOA-UHFFFAOYSA-N
MW247.40 g/mol
LogP1.97
Rot. Bonds6

About 2-(1,1-dioxothiolan-3-yl)-2-ethylhexan-1-amine

2-(1,1-dioxothiolan-3-yl)-2-ethylhexan-1-amine (PubChem CID 62725901) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-2-ethylhexan-1-amine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-2-ethylhexan-1-amine
PubChem CID62725901
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name2-(1,1-dioxothiolan-3-yl)-2-ethylhexan-1-amine
SMILESCCCCC(CC)(CN)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H25NO2S/c1-3-5-7-12(4-2,10-13)11-6-8-16(14,15)9-11/h11H,3-10,13H2,1-2H3
InChIKeyLYHPIKPEFBTNOA-UHFFFAOYSA-N
XLogP1.97
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-ethylhexan-1-amine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-ethylhexan-1-amine (CID 62725901) is 2-(1,1-dioxothiolan-3-yl)-2-ethylhexan-1-amine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-2-ethylhexan-1-amine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-2-ethylhexan-1-amine is CCCCC(CC)(CN)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-2-ethylhexan-1-amine?
The InChIKey is LYHPIKPEFBTNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-3-5-7-12(4-2,10-13)11-6-8-16(14,15)9-11/h11H,3-10,13H2,1-2H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-2-ethylhexan-1-amine?
2-(1,1-dioxothiolan-3-yl)-2-ethylhexan-1-amine has a molecular weight of 247.40 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-2-ethylhexan-1-amine is sourced from PubChem (CID 62725901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).