[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,1-dioxothiolan-3-yl]methanamine

C13H24N2O2S — CID 82746287

IUPAC[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,1-dioxothiolan-3-yl]methanamine
SMILESNCC1(N2CCC3CCCCC32)CCS(=O)(=O)C1
InChIInChI=1S/C13H24N2O2S/c14-9-13(6-8-18(16,17)10-13)15-7-5-11-3-1-2-4-12(11)15/h11-12H,1-10,14H2
InChIKeyNPPZQKCDBGRYOG-UHFFFAOYSA-N
MW272.41 g/mol
LogP0.77
Rot. Bonds2

About [3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,1-dioxothiolan-3-yl]methanamine

[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,1-dioxothiolan-3-yl]methanamine (PubChem CID 82746287) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is [3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,1-dioxothiolan-3-yl]methanamine.

Molecular Properties

Compound Name[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,1-dioxothiolan-3-yl]methanamine
PubChem CID82746287
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Name[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,1-dioxothiolan-3-yl]methanamine
SMILESNCC1(N2CCC3CCCCC32)CCS(=O)(=O)C1
InChIInChI=1S/C13H24N2O2S/c14-9-13(6-8-18(16,17)10-13)15-7-5-11-3-1-2-4-12(11)15/h11-12H,1-10,14H2
InChIKeyNPPZQKCDBGRYOG-UHFFFAOYSA-N
XLogP0.77
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,1-dioxothiolan-3-yl]methanamine?
The IUPAC name of [3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,1-dioxothiolan-3-yl]methanamine (CID 82746287) is [3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,1-dioxothiolan-3-yl]methanamine.
What is the SMILES notation for [3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,1-dioxothiolan-3-yl]methanamine?
The canonical SMILES for [3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,1-dioxothiolan-3-yl]methanamine is NCC1(N2CCC3CCCCC32)CCS(=O)(=O)C1.
What is the InChIKey of [3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,1-dioxothiolan-3-yl]methanamine?
The InChIKey is NPPZQKCDBGRYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c14-9-13(6-8-18(16,17)10-13)15-7-5-11-3-1-2-4-12(11)15/h11-12H,1-10,14H2.
What are the key properties of [3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,1-dioxothiolan-3-yl]methanamine?
[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,1-dioxothiolan-3-yl]methanamine has a molecular weight of 272.41 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,1-dioxothiolan-3-yl]methanamine is sourced from PubChem (CID 82746287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).