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

C10H16N4O2S2 — CID 97459442

IUPAC2-[(3aR,6aS)-4-ethylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole
SMILESCCS(=O)(=O)N1CC[C@H]2[C@H]1CCN2c1nncs1
InChIInChI=1S/C10H16N4O2S2/c1-2-18(15,16)14-6-4-8-9(14)3-5-13(8)10-12-11-7-17-10/h7-9H,2-6H2,1H3/t8-,9+/m0/s1
InChIKeyBALNQHUIWDCWAB-DTWKUNHWSA-N
MW288.40 g/mol
LogP0.54
Rot. Bonds3

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

2-[(3aR,6aS)-4-ethylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole (PubChem CID 97459442) has the molecular formula C10H16N4O2S2 and a molecular weight of 288.40 g/mol. Its IUPAC name is 2-[(3aR,6aS)-4-ethylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(3aR,6aS)-4-ethylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole
PubChem CID97459442
Molecular FormulaC10H16N4O2S2
Molecular Weight288.40 g/mol
Exact Mass288.07
IUPAC Name2-[(3aR,6aS)-4-ethylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole
SMILESCCS(=O)(=O)N1CC[C@H]2[C@H]1CCN2c1nncs1
InChIInChI=1S/C10H16N4O2S2/c1-2-18(15,16)14-6-4-8-9(14)3-5-13(8)10-12-11-7-17-10/h7-9H,2-6H2,1H3/t8-,9+/m0/s1
InChIKeyBALNQHUIWDCWAB-DTWKUNHWSA-N
XLogP0.54
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-4-ethylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-[(3aR,6aS)-4-ethylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole (CID 97459442) is 2-[(3aR,6aS)-4-ethylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(3aR,6aS)-4-ethylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[(3aR,6aS)-4-ethylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole is CCS(=O)(=O)N1CC[C@H]2[C@H]1CCN2c1nncs1.
What is the InChIKey of 2-[(3aR,6aS)-4-ethylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole?
The InChIKey is BALNQHUIWDCWAB-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H16N4O2S2/c1-2-18(15,16)14-6-4-8-9(14)3-5-13(8)10-12-11-7-17-10/h7-9H,2-6H2,1H3/t8-,9+/m0/s1.
What are the key properties of 2-[(3aR,6aS)-4-ethylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole?
2-[(3aR,6aS)-4-ethylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole has a molecular weight of 288.40 g/mol, XLogP of 0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-4-ethylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 97459442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).