(3aS,6aR)-5-methyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide

C7H13NO2S — CID 89243482

IUPAC(3aS,6aR)-5-methyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide
SMILESCN1C[C@@H]2CS(=O)(=O)C[C@@H]2C1
InChIInChI=1S/C7H13NO2S/c1-8-2-6-4-11(9,10)5-7(6)3-8/h6-7H,2-5H2,1H3/t6-,7+
InChIKeyLHBWDJIYTHDPSN-KNVOCYPGSA-N
MW175.25 g/mol
LogP-0.41
Rot. Bonds

About (3aS,6aR)-5-methyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide

(3aS,6aR)-5-methyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide (PubChem CID 89243482) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is (3aS,6aR)-5-methyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide.

Molecular Properties

Compound Name(3aS,6aR)-5-methyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide
PubChem CID89243482
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name(3aS,6aR)-5-methyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide
SMILESCN1C[C@@H]2CS(=O)(=O)C[C@@H]2C1
InChIInChI=1S/C7H13NO2S/c1-8-2-6-4-11(9,10)5-7(6)3-8/h6-7H,2-5H2,1H3/t6-,7+
InChIKeyLHBWDJIYTHDPSN-KNVOCYPGSA-N
XLogP-0.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-5-methyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide with MolForge

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Related Compounds

(3aR,6aS)-hexahydro-1H-2lambda6-thieno[3,4-c]pyrrole-2,2-dione hydrochloride
CID 132307680
(3aR,6aS)-hexahydro-1H-2lambda6-thieno[3,4-c]pyrrole-2,2-dione
CID 68087153
rac-(3aR,6aS)-3a-methyl-hexahydro-1H-2lambda6-thieno[3,4-c]pyrrole-2,2-dione
CID 132344057
(3aS,6aR)-5-methanidyl-3,3a,4,5,6,6a-hexahydro-1H-thieno[3,4-c]pyrrol-5-ium 2,2-dioxide
CID 57868363
(3S)-1-methyl-3-(methylsulfonylmethyl)pyrrolidine
CID 58354929
1-Methyl-3-(methylsulfonylmethyl)pyrrolidine
CID 60002583
hexahydro-1H-thieno[3,4-c]pyrrole 2,2-dioxide
CID 71778163
5-Methyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide
CID 76646841
5-Methyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole
CID 76646855
5-Tert-butyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide
CID 118351335
(3aR,6aS)-5-tert-butyl-2-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 118531517
(3aR,6aS)-2-methyl-5-(2-methylsulfonylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 118534930

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-methyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide?
The IUPAC name of (3aS,6aR)-5-methyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide (CID 89243482) is (3aS,6aR)-5-methyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide.
What is the SMILES notation for (3aS,6aR)-5-methyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide?
The canonical SMILES for (3aS,6aR)-5-methyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide is CN1C[C@@H]2CS(=O)(=O)C[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-5-methyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide?
The InChIKey is LHBWDJIYTHDPSN-KNVOCYPGSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-8-2-6-4-11(9,10)5-7(6)3-8/h6-7H,2-5H2,1H3/t6-,7+.
What are the key properties of (3aS,6aR)-5-methyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide?
(3aS,6aR)-5-methyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide has a molecular weight of 175.25 g/mol, XLogP of -0.41, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-methyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide is sourced from PubChem (CID 89243482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).