5-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C12H18N2O2S2 — CID 66210855

IUPAC5-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCc1cc(S(=O)(=O)N2CC3CNCC3C2)c(C)s1
InChIInChI=1S/C12H18N2O2S2/c1-8-3-12(9(2)17-8)18(15,16)14-6-10-4-13-5-11(10)7-14/h3,10-11,13H,4-7H2,1-2H3
InChIKeyODRQLCKOPCUNDE-UHFFFAOYSA-N
MW286.42 g/mol
LogP1.20
Rot. Bonds2

About 5-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66210855) has the molecular formula C12H18N2O2S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 5-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66210855
Molecular FormulaC12H18N2O2S2
Molecular Weight286.42 g/mol
Exact Mass286.08
IUPAC Name5-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCc1cc(S(=O)(=O)N2CC3CNCC3C2)c(C)s1
InChIInChI=1S/C12H18N2O2S2/c1-8-3-12(9(2)17-8)18(15,16)14-6-10-4-13-5-11(10)7-14/h3,10-11,13H,4-7H2,1-2H3
InChIKeyODRQLCKOPCUNDE-UHFFFAOYSA-N
XLogP1.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66210855) is 5-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is Cc1cc(S(=O)(=O)N2CC3CNCC3C2)c(C)s1.
What is the InChIKey of 5-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is ODRQLCKOPCUNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S2/c1-8-3-12(9(2)17-8)18(15,16)14-6-10-4-13-5-11(10)7-14/h3,10-11,13H,4-7H2,1-2H3.
What are the key properties of 5-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 286.42 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66210855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).