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

C6H11NO2S — CID 25324035

IUPAC(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-thieno[2,3-c]pyrrole 1,1-dioxide
SMILESO=S1(=O)CC[C@H]2CNC[C@H]21
InChIInChI=1S/C6H11NO2S/c8-10(9)2-1-5-3-7-4-6(5)10/h5-7H,1-4H2/t5-,6+/m0/s1
InChIKeyXUHXWYFUDSFSMH-NTSWFWBYSA-N
MW161.23 g/mol
LogP-0.61
Rot. Bonds

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

(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-thieno[2,3-c]pyrrole 1,1-dioxide (PubChem CID 25324035) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is (3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-thieno[2,3-c]pyrrole 1,1-dioxide.

Molecular Properties

Compound Name(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-thieno[2,3-c]pyrrole 1,1-dioxide
PubChem CID25324035
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC Name(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-thieno[2,3-c]pyrrole 1,1-dioxide
SMILESO=S1(=O)CC[C@H]2CNC[C@H]21
InChIInChI=1S/C6H11NO2S/c8-10(9)2-1-5-3-7-4-6(5)10/h5-7H,1-4H2/t5-,6+/m0/s1
InChIKeyXUHXWYFUDSFSMH-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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-thieno[2,3-c]pyrrole 1,1-dioxide?
The IUPAC name of (3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-thieno[2,3-c]pyrrole 1,1-dioxide (CID 25324035) is (3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-thieno[2,3-c]pyrrole 1,1-dioxide.
What is the SMILES notation for (3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-thieno[2,3-c]pyrrole 1,1-dioxide?
The canonical SMILES for (3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-thieno[2,3-c]pyrrole 1,1-dioxide is O=S1(=O)CC[C@H]2CNC[C@H]21.
What is the InChIKey of (3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-thieno[2,3-c]pyrrole 1,1-dioxide?
The InChIKey is XUHXWYFUDSFSMH-NTSWFWBYSA-N. The full InChI is InChI=1S/C6H11NO2S/c8-10(9)2-1-5-3-7-4-6(5)10/h5-7H,1-4H2/t5-,6+/m0/s1.
What are the key properties of (3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-thieno[2,3-c]pyrrole 1,1-dioxide?
(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-thieno[2,3-c]pyrrole 1,1-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 (3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-thieno[2,3-c]pyrrole 1,1-dioxide is sourced from PubChem (CID 25324035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).