(3aS,6aS)-2,5,5-trioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carbaldehyde

C6H8N2O4S — CID 99977629

IUPAC(3aS,6aS)-2,5,5-trioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carbaldehyde
SMILESO=CN1C(=O)N[C@@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C6H8N2O4S/c9-3-8-5-2-13(11,12)1-4(5)7-6(8)10/h3-5H,1-2H2,(H,7,10)/t4-,5-/m1/s1
InChIKeyLZGPNUZKKOYXLZ-RFZPGFLSSA-N
MW204.21 g/mol
LogP-1.67
Rot. Bonds1

About (3aS,6aS)-2,5,5-trioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carbaldehyde

(3aS,6aS)-2,5,5-trioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carbaldehyde (PubChem CID 99977629) has the molecular formula C6H8N2O4S and a molecular weight of 204.21 g/mol. Its IUPAC name is (3aS,6aS)-2,5,5-trioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carbaldehyde.

Molecular Properties

Compound Name(3aS,6aS)-2,5,5-trioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carbaldehyde
PubChem CID99977629
Molecular FormulaC6H8N2O4S
Molecular Weight204.21 g/mol
Exact Mass204.02
IUPAC Name(3aS,6aS)-2,5,5-trioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carbaldehyde
SMILESO=CN1C(=O)N[C@@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C6H8N2O4S/c9-3-8-5-2-13(11,12)1-4(5)7-6(8)10/h3-5H,1-2H2,(H,7,10)/t4-,5-/m1/s1
InChIKeyLZGPNUZKKOYXLZ-RFZPGFLSSA-N
XLogP-1.67
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.21
LogP ≤ 5-1.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2,5,5-trioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carbaldehyde?
The IUPAC name of (3aS,6aS)-2,5,5-trioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carbaldehyde (CID 99977629) is (3aS,6aS)-2,5,5-trioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carbaldehyde.
What is the SMILES notation for (3aS,6aS)-2,5,5-trioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carbaldehyde?
The canonical SMILES for (3aS,6aS)-2,5,5-trioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carbaldehyde is O=CN1C(=O)N[C@@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (3aS,6aS)-2,5,5-trioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carbaldehyde?
The InChIKey is LZGPNUZKKOYXLZ-RFZPGFLSSA-N. The full InChI is InChI=1S/C6H8N2O4S/c9-3-8-5-2-13(11,12)1-4(5)7-6(8)10/h3-5H,1-2H2,(H,7,10)/t4-,5-/m1/s1.
What are the key properties of (3aS,6aS)-2,5,5-trioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carbaldehyde?
(3aS,6aS)-2,5,5-trioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carbaldehyde has a molecular weight of 204.21 g/mol, XLogP of -1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2,5,5-trioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carbaldehyde is sourced from PubChem (CID 99977629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).