1-[4a-(aminomethyl)-1,1-dioxo-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]ethanone

C10H18N2O3S — CID 165452326

IUPAC1-[4a-(aminomethyl)-1,1-dioxo-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]ethanone
SMILESCC(=O)N1CC2C(CN)(CCCS2(=O)=O)C1
InChIInChI=1S/C10H18N2O3S/c1-8(13)12-5-9-10(6-11,7-12)3-2-4-16(9,14)15/h9H,2-7,11H2,1H3
InChIKeySCNMGAFDSNELGV-UHFFFAOYSA-N
MW246.33 g/mol
LogP-0.63
Rot. Bonds1

About 1-[4a-(aminomethyl)-1,1-dioxo-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]ethanone

1-[4a-(aminomethyl)-1,1-dioxo-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]ethanone (PubChem CID 165452326) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is 1-[4a-(aminomethyl)-1,1-dioxo-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]ethanone.

Molecular Properties

Compound Name1-[4a-(aminomethyl)-1,1-dioxo-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]ethanone
PubChem CID165452326
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name1-[4a-(aminomethyl)-1,1-dioxo-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]ethanone
SMILESCC(=O)N1CC2C(CN)(CCCS2(=O)=O)C1
InChIInChI=1S/C10H18N2O3S/c1-8(13)12-5-9-10(6-11,7-12)3-2-4-16(9,14)15/h9H,2-7,11H2,1H3
InChIKeySCNMGAFDSNELGV-UHFFFAOYSA-N
XLogP-0.63
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4a-(aminomethyl)-1,1-dioxo-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4a-(aminomethyl)-1,1-dioxo-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]ethanone?
The IUPAC name of 1-[4a-(aminomethyl)-1,1-dioxo-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]ethanone (CID 165452326) is 1-[4a-(aminomethyl)-1,1-dioxo-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]ethanone.
What is the SMILES notation for 1-[4a-(aminomethyl)-1,1-dioxo-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]ethanone?
The canonical SMILES for 1-[4a-(aminomethyl)-1,1-dioxo-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]ethanone is CC(=O)N1CC2C(CN)(CCCS2(=O)=O)C1.
What is the InChIKey of 1-[4a-(aminomethyl)-1,1-dioxo-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]ethanone?
The InChIKey is SCNMGAFDSNELGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-8(13)12-5-9-10(6-11,7-12)3-2-4-16(9,14)15/h9H,2-7,11H2,1H3.
What are the key properties of 1-[4a-(aminomethyl)-1,1-dioxo-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]ethanone?
1-[4a-(aminomethyl)-1,1-dioxo-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]ethanone has a molecular weight of 246.33 g/mol, XLogP of -0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4a-(aminomethyl)-1,1-dioxo-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]ethanone is sourced from PubChem (CID 165452326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).