(8aS)-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]thiazine-1,4-dione

C7H9NO2S — CID 70585843

IUPAC(8aS)-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]thiazine-1,4-dione
SMILESO=C1SCC(=O)N2CCC[C@@H]12
InChIInChI=1S/C7H9NO2S/c9-6-4-11-7(10)5-2-1-3-8(5)6/h5H,1-4H2/t5-/m0/s1
InChIKeyZZBLXLJJJFKYFR-YFKPBYRVSA-N
MW171.22 g/mol
LogP0.25
Rot. Bonds

About (8aS)-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]thiazine-1,4-dione

(8aS)-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]thiazine-1,4-dione (PubChem CID 70585843) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is (8aS)-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]thiazine-1,4-dione.

Molecular Properties

Compound Name(8aS)-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]thiazine-1,4-dione
PubChem CID70585843
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name(8aS)-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]thiazine-1,4-dione
SMILESO=C1SCC(=O)N2CCC[C@@H]12
InChIInChI=1S/C7H9NO2S/c9-6-4-11-7(10)5-2-1-3-8(5)6/h5H,1-4H2/t5-/m0/s1
InChIKeyZZBLXLJJJFKYFR-YFKPBYRVSA-N
XLogP0.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(7aS)-2-cyclopropyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 130622288
(3R,10S)-1,8-diazatricyclo[8.4.0.03,8]tetradecane-2,9-dione
CID 97436024
(8aS)-1-cyclobutylidene-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 70296352
2-(dicyclopropylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944771
4-pyrrolidin-2-ylthiomorpholin-3-one
CID 112546378
1-(2-oxocyclohexyl)azetidin-2-one
CID 22079671
2-[(2R)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 103935423
2-(oxan-4-yl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944324
2-(4-methylcyclohexyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944458
2-(2-hydroxyethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 115825034
2-phenyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944954
2-(2-amino-2-cyclopropylethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79941088

Frequently Asked Questions

What is the IUPAC name of (8aS)-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]thiazine-1,4-dione?
The IUPAC name of (8aS)-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]thiazine-1,4-dione (CID 70585843) is (8aS)-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]thiazine-1,4-dione.
What is the SMILES notation for (8aS)-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]thiazine-1,4-dione?
The canonical SMILES for (8aS)-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]thiazine-1,4-dione is O=C1SCC(=O)N2CCC[C@@H]12.
What is the InChIKey of (8aS)-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]thiazine-1,4-dione?
The InChIKey is ZZBLXLJJJFKYFR-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H9NO2S/c9-6-4-11-7(10)5-2-1-3-8(5)6/h5H,1-4H2/t5-/m0/s1.
What are the key properties of (8aS)-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]thiazine-1,4-dione?
(8aS)-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]thiazine-1,4-dione has a molecular weight of 171.22 g/mol, XLogP of 0.25, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]thiazine-1,4-dione is sourced from PubChem (CID 70585843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).