2-[(3aS,6aR)-4-butylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole

C12H20N4O2S2 — CID 124819996

IUPAC2-[(3aS,6aR)-4-butylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole
SMILESCCCCS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2c1nncs1
InChIInChI=1S/C12H20N4O2S2/c1-2-3-8-20(17,18)16-7-5-10-11(16)4-6-15(10)12-14-13-9-19-12/h9-11H,2-8H2,1H3/t10-,11+/m1/s1
InChIKeyFCVSOQFXMGDQLB-MNOVXSKESA-N
MW316.45 g/mol
LogP1.32
Rot. Bonds5

About 2-[(3aS,6aR)-4-butylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole

2-[(3aS,6aR)-4-butylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole (PubChem CID 124819996) has the molecular formula C12H20N4O2S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-[(3aS,6aR)-4-butylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(3aS,6aR)-4-butylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole
PubChem CID124819996
Molecular FormulaC12H20N4O2S2
Molecular Weight316.45 g/mol
Exact Mass316.10
IUPAC Name2-[(3aS,6aR)-4-butylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole
SMILESCCCCS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2c1nncs1
InChIInChI=1S/C12H20N4O2S2/c1-2-3-8-20(17,18)16-7-5-10-11(16)4-6-15(10)12-14-13-9-19-12/h9-11H,2-8H2,1H3/t10-,11+/m1/s1
InChIKeyFCVSOQFXMGDQLB-MNOVXSKESA-N
XLogP1.32
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(3aS,6aR)-4-butylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole 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 2-[(3aS,6aR)-4-butylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-[(3aS,6aR)-4-butylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole (CID 124819996) is 2-[(3aS,6aR)-4-butylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(3aS,6aR)-4-butylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[(3aS,6aR)-4-butylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole is CCCCS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2c1nncs1.
What is the InChIKey of 2-[(3aS,6aR)-4-butylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole?
The InChIKey is FCVSOQFXMGDQLB-MNOVXSKESA-N. The full InChI is InChI=1S/C12H20N4O2S2/c1-2-3-8-20(17,18)16-7-5-10-11(16)4-6-15(10)12-14-13-9-19-12/h9-11H,2-8H2,1H3/t10-,11+/m1/s1.
What are the key properties of 2-[(3aS,6aR)-4-butylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole?
2-[(3aS,6aR)-4-butylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole has a molecular weight of 316.45 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-4-butylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 124819996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).