(3aS,6aS)-5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole

C10H20N2O2S — CID 43602949

IUPAC(3aS,6aS)-5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
SMILESCCCCS(=O)(=O)N1C[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C10H20N2O2S/c1-2-3-6-15(13,14)12-7-9-4-5-11-10(9)8-12/h9-11H,2-8H2,1H3/t9-,10+/m0/s1
InChIKeyBNXZQXIPKUUVBH-VHSXEESVSA-N
MW232.35 g/mol
LogP0.41
Rot. Bonds4

About (3aS,6aS)-5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole

(3aS,6aS)-5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole (PubChem CID 43602949) has the molecular formula C10H20N2O2S and a molecular weight of 232.35 g/mol. Its IUPAC name is (3aS,6aS)-5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
PubChem CID43602949
Molecular FormulaC10H20N2O2S
Molecular Weight232.35 g/mol
Exact Mass232.12
IUPAC Name(3aS,6aS)-5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
SMILESCCCCS(=O)(=O)N1C[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C10H20N2O2S/c1-2-3-6-15(13,14)12-7-9-4-5-11-10(9)8-12/h9-11H,2-8H2,1H3/t9-,10+/m0/s1
InChIKeyBNXZQXIPKUUVBH-VHSXEESVSA-N
XLogP0.41
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 83057935
4-ethyl-5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 83058103
4,4-Dimethyl-5-(4,4,4-trifluorobutylsulfonyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 83058239
(3aS,6aS)-1-(4,4,4-trifluorobutylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
CID 83058924
2-methyl-1-(4,4,4-trifluorobutylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 83059275
(3aS,6aS)-5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 83068246
2-{[(2r)-Pyrrolidin-2-yl]methyl}-1lambda6,2-thiazolidine-1,1-dione
CID 93958187
(3aR,6aR)-5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 124510838
N-[[(3aS,4S)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl]methyl]methanesulfonamide
CID 59888711
2-ethylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66213372
2-(2-Methylpropylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane
CID 117710617
2-(4-Methylpentylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane
CID 118931493

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole (CID 43602949) is (3aS,6aS)-5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole is CCCCS(=O)(=O)N1C[C@@H]2CCN[C@@H]2C1.
What is the InChIKey of (3aS,6aS)-5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
The InChIKey is BNXZQXIPKUUVBH-VHSXEESVSA-N. The full InChI is InChI=1S/C10H20N2O2S/c1-2-3-6-15(13,14)12-7-9-4-5-11-10(9)8-12/h9-11H,2-8H2,1H3/t9-,10+/m0/s1.
What are the key properties of (3aS,6aS)-5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
(3aS,6aS)-5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole has a molecular weight of 232.35 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 43602949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).