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

C11H18N4O2S2 — CID 125259746

IUPAC2-[(3aS,6aS)-4-propylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole
SMILESCCCS(=O)(=O)N1CC[C@H]2[C@@H]1CCN2c1nncs1
InChIInChI=1S/C11H18N4O2S2/c1-2-7-19(16,17)15-6-4-9-10(15)3-5-14(9)11-13-12-8-18-11/h8-10H,2-7H2,1H3/t9-,10-/m0/s1
InChIKeyZYEJQZVBWMOUEN-UWVGGRQHSA-N
MW302.43 g/mol
LogP0.93
Rot. Bonds4

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

2-[(3aS,6aS)-4-propylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole (PubChem CID 125259746) has the molecular formula C11H18N4O2S2 and a molecular weight of 302.43 g/mol. Its IUPAC name is 2-[(3aS,6aS)-4-propylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(3aS,6aS)-4-propylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole
PubChem CID125259746
Molecular FormulaC11H18N4O2S2
Molecular Weight302.43 g/mol
Exact Mass302.09
IUPAC Name2-[(3aS,6aS)-4-propylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole
SMILESCCCS(=O)(=O)N1CC[C@H]2[C@@H]1CCN2c1nncs1
InChIInChI=1S/C11H18N4O2S2/c1-2-7-19(16,17)15-6-4-9-10(15)3-5-14(9)11-13-12-8-18-11/h8-10H,2-7H2,1H3/t9-,10-/m0/s1
InChIKeyZYEJQZVBWMOUEN-UWVGGRQHSA-N
XLogP0.93
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.43
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(3aS,6aS)-4-propylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole with MolForge

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Related Compounds

2-[(3aR,6aS)-4-ethylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid
CID 155863170
2-[(3aS,6aS)-4-butylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole
CID 125256175
2-[(3aR,6aS)-4-ethylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole
CID 97459442
2-[(3aS,6aR)-4-butylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole
CID 124819996
2-[(3aS,6aR)-4-propylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole
CID 124831895
2-[(3aS,6aR)-4-ethylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole
CID 124895126

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aS)-4-propylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-[(3aS,6aS)-4-propylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole (CID 125259746) is 2-[(3aS,6aS)-4-propylsulfonyl-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,6aS)-4-propylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[(3aS,6aS)-4-propylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole is CCCS(=O)(=O)N1CC[C@H]2[C@@H]1CCN2c1nncs1.
What is the InChIKey of 2-[(3aS,6aS)-4-propylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole?
The InChIKey is ZYEJQZVBWMOUEN-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H18N4O2S2/c1-2-7-19(16,17)15-6-4-9-10(15)3-5-14(9)11-13-12-8-18-11/h8-10H,2-7H2,1H3/t9-,10-/m0/s1.
What are the key properties of 2-[(3aS,6aS)-4-propylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole?
2-[(3aS,6aS)-4-propylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole has a molecular weight of 302.43 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aS)-4-propylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 125259746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).