1,2,3,3a,4,6,7,7a-octahydrothiopyrano[3,4-c]pyrrole 5,5-dioxide

C7H13NO2S — CID 105436279

IUPAC1,2,3,3a,4,6,7,7a-octahydrothiopyrano[3,4-c]pyrrole 5,5-dioxide
SMILESO=S1(=O)CCC2CNCC2C1
InChIInChI=1S/C7H13NO2S/c9-11(10)2-1-6-3-8-4-7(6)5-11/h6-8H,1-5H2
InChIKeyKGGKRJVWAUQRLW-UHFFFAOYSA-N
MW175.25 g/mol
LogP-0.36
Rot. Bonds

About 1,2,3,3a,4,6,7,7a-octahydrothiopyrano[3,4-c]pyrrole 5,5-dioxide

1,2,3,3a,4,6,7,7a-octahydrothiopyrano[3,4-c]pyrrole 5,5-dioxide (PubChem CID 105436279) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 1,2,3,3a,4,6,7,7a-octahydrothiopyrano[3,4-c]pyrrole 5,5-dioxide.

Molecular Properties

Compound Name1,2,3,3a,4,6,7,7a-octahydrothiopyrano[3,4-c]pyrrole 5,5-dioxide
PubChem CID105436279
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name1,2,3,3a,4,6,7,7a-octahydrothiopyrano[3,4-c]pyrrole 5,5-dioxide
SMILESO=S1(=O)CCC2CNCC2C1
InChIInChI=1S/C7H13NO2S/c9-11(10)2-1-6-3-8-4-7(6)5-11/h6-8H,1-5H2
InChIKeyKGGKRJVWAUQRLW-UHFFFAOYSA-N
XLogP-0.36
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N,4-dimethylpyrrolidin-3-amine
CID 81459205
(1S,5S)-3-azabicyclo[3.2.0]heptane
CID 86330104
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-dioxothiolane-3-carboxamide
CID 64912129
4-piperidin-4-ylthiane 1,1-dioxide
CID 82614676
3-[4-(azetidin-3-yl)piperazin-1-yl]thiolane 1,1-dioxide
CID 66203857
3-(8-azabicyclo[3.2.1]octan-2-yl)thiolane 1,1-dioxide
CID 115037462
4-(5-fluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)thiane 1,1-dioxide
CID 115048853
N-(1,1-dioxothian-4-yl)-N-methylazetidin-3-amine
CID 66187291
(3S,4S)-3-iodo-1,1-dioxothian-4-amine
CID 89493495
5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7131544
3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)sulfonyl]thiolane 1,1-dioxide
CID 43598019
(3S,4R)-1,1-dioxothiane-3,4-diamine
CID 124661417

Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,6,7,7a-octahydrothiopyrano[3,4-c]pyrrole 5,5-dioxide?
The IUPAC name of 1,2,3,3a,4,6,7,7a-octahydrothiopyrano[3,4-c]pyrrole 5,5-dioxide (CID 105436279) is 1,2,3,3a,4,6,7,7a-octahydrothiopyrano[3,4-c]pyrrole 5,5-dioxide.
What is the SMILES notation for 1,2,3,3a,4,6,7,7a-octahydrothiopyrano[3,4-c]pyrrole 5,5-dioxide?
The canonical SMILES for 1,2,3,3a,4,6,7,7a-octahydrothiopyrano[3,4-c]pyrrole 5,5-dioxide is O=S1(=O)CCC2CNCC2C1.
What is the InChIKey of 1,2,3,3a,4,6,7,7a-octahydrothiopyrano[3,4-c]pyrrole 5,5-dioxide?
The InChIKey is KGGKRJVWAUQRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c9-11(10)2-1-6-3-8-4-7(6)5-11/h6-8H,1-5H2.
What are the key properties of 1,2,3,3a,4,6,7,7a-octahydrothiopyrano[3,4-c]pyrrole 5,5-dioxide?
1,2,3,3a,4,6,7,7a-octahydrothiopyrano[3,4-c]pyrrole 5,5-dioxide has a molecular weight of 175.25 g/mol, XLogP of -0.36, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,6,7,7a-octahydrothiopyrano[3,4-c]pyrrole 5,5-dioxide is sourced from PubChem (CID 105436279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).