[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

C12H20N2O4S — CID 138010025

IUPAC[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(N1CCS(=O)(=O)CC1)[C@]12CNC[C@H]1CCOC2
InChIInChI=1S/C12H20N2O4S/c15-11(14-2-5-19(16,17)6-3-14)12-8-13-7-10(12)1-4-18-9-12/h10,13H,1-9H2/t10-,12+/m1/s1
InChIKeyHUMCKWQANWBCPI-PWSUYJOCSA-N
MW288.37 g/mol
LogP-1.13
Rot. Bonds1

About [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 138010025) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID138010025
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(N1CCS(=O)(=O)CC1)[C@]12CNC[C@H]1CCOC2
InChIInChI=1S/C12H20N2O4S/c15-11(14-2-5-19(16,17)6-3-14)12-8-13-7-10(12)1-4-18-9-12/h10,13H,1-9H2/t10-,12+/m1/s1
InChIKeyHUMCKWQANWBCPI-PWSUYJOCSA-N
XLogP-1.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 138010025) is [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is O=C(N1CCS(=O)(=O)CC1)[C@]12CNC[C@H]1CCOC2.
What is the InChIKey of [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is HUMCKWQANWBCPI-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H20N2O4S/c15-11(14-2-5-19(16,17)6-3-14)12-8-13-7-10(12)1-4-18-9-12/h10,13H,1-9H2/t10-,12+/m1/s1.
What are the key properties of [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 288.37 g/mol, XLogP of -1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 138010025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).