(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-b]pyrrole 5,5-dioxide

C6H11NO2S — CID 105431706

IUPAC(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-b]pyrrole 5,5-dioxide
SMILESO=S1(=O)C[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C6H11NO2S/c8-10(9)3-5-1-2-7-6(5)4-10/h5-7H,1-4H2/t5-,6+/m0/s1
InChIKeyUSZANPJZIZCJGJ-NTSWFWBYSA-N
MW161.23 g/mol
LogP-0.61
Rot. Bonds

About (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-b]pyrrole 5,5-dioxide

(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-b]pyrrole 5,5-dioxide (PubChem CID 105431706) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-b]pyrrole 5,5-dioxide.

Molecular Properties

Compound Name(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-b]pyrrole 5,5-dioxide
PubChem CID105431706
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC Name(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-b]pyrrole 5,5-dioxide
SMILESO=S1(=O)C[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C6H11NO2S/c8-10(9)3-5-1-2-7-6(5)4-10/h5-7H,1-4H2/t5-,6+/m0/s1
InChIKeyUSZANPJZIZCJGJ-NTSWFWBYSA-N
XLogP-0.61
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-b]pyrrole 5,5-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
rac-(3aR,6aS)-hexahydro-1H-5lambda6-thieno[3,4-b]pyrrole-5,5-dione hydrochloride
CID 137952134
rac-(3aR,6aR)-hexahydro-2H-1lambda6-thieno[2,3-c]pyrrole-1,1-dione hydrochloride
CID 162624163
(3As,6as)-hexahydro-2h-thieno[2,3-c]pyrrole 1,1-dioxide
CID 25324035
(3aR,6aR)-Hexahydro-2H-thieno[2,3-c]pyrrole 1,1-dioxide
CID 25324033
(3aR,6aS)-hexahydro-1H-2lambda6-thieno[3,4-c]pyrrole-2,2-dione
CID 68087153
1Lambda6-thia-7-azaspiro[4.4]nonane-1,1-dione
CID 105436280
7lambda6-Thia-1-azaspiro[4.4]nonane-7,7-dione
CID 115014556
(3Ar,6aR)-3a-(trifluoromethyl)-2,3,4,5,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide
CID 132371672
(3Ar,6aR)-6a-(trifluoromethyl)-2,3,3a,4,5,6-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide
CID 136589580
3a-(Trifluoromethyl)-2,3,4,5,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide
CID 167994754
rac-(3aR,6aR)-6a-(trifluoromethyl)-hexahydro-2H-1lambda6-thieno[2,3-c]pyrrole-1,1-dione, cis
CID 167994772

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-b]pyrrole 5,5-dioxide?
The IUPAC name of (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-b]pyrrole 5,5-dioxide (CID 105431706) is (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-b]pyrrole 5,5-dioxide.
What is the SMILES notation for (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-b]pyrrole 5,5-dioxide?
The canonical SMILES for (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-b]pyrrole 5,5-dioxide is O=S1(=O)C[C@@H]2CCN[C@@H]2C1.
What is the InChIKey of (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-b]pyrrole 5,5-dioxide?
The InChIKey is USZANPJZIZCJGJ-NTSWFWBYSA-N. The full InChI is InChI=1S/C6H11NO2S/c8-10(9)3-5-1-2-7-6(5)4-10/h5-7H,1-4H2/t5-,6+/m0/s1.
What are the key properties of (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-b]pyrrole 5,5-dioxide?
(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-b]pyrrole 5,5-dioxide has a molecular weight of 161.23 g/mol, XLogP of -0.61, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-b]pyrrole 5,5-dioxide is sourced from PubChem (CID 105431706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).