(3aS,4S,6aR)-3-ethyl-4-iodo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one

C7H11IN2OS — CID 87756713

IUPAC(3aS,4S,6aR)-3-ethyl-4-iodo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
SMILESCCN1C(=O)N[C@H]2CS[C@@H](I)[C@H]21
InChIInChI=1S/C7H11IN2OS/c1-2-10-5-4(9-7(10)11)3-12-6(5)8/h4-6H,2-3H2,1H3,(H,9,11)/t4-,5-,6+/m0/s1
InChIKeyZFKFIEJSIXRFFN-HCWXCVPCSA-N
MW298.15 g/mol
LogP1.28
Rot. Bonds1

About (3aS,4S,6aR)-3-ethyl-4-iodo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one

(3aS,4S,6aR)-3-ethyl-4-iodo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one (PubChem CID 87756713) has the molecular formula C7H11IN2OS and a molecular weight of 298.15 g/mol. Its IUPAC name is (3aS,4S,6aR)-3-ethyl-4-iodo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aS,4S,6aR)-3-ethyl-4-iodo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
PubChem CID87756713
Molecular FormulaC7H11IN2OS
Molecular Weight298.15 g/mol
Exact Mass297.96
IUPAC Name(3aS,4S,6aR)-3-ethyl-4-iodo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
SMILESCCN1C(=O)N[C@H]2CS[C@@H](I)[C@H]21
InChIInChI=1S/C7H11IN2OS/c1-2-10-5-4(9-7(10)11)3-12-6(5)8/h4-6H,2-3H2,1H3,(H,9,11)/t4-,5-,6+/m0/s1
InChIKeyZFKFIEJSIXRFFN-HCWXCVPCSA-N
XLogP1.28
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.15
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-3-ethyl-4-iodo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one?
The IUPAC name of (3aS,4S,6aR)-3-ethyl-4-iodo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one (CID 87756713) is (3aS,4S,6aR)-3-ethyl-4-iodo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aS,4S,6aR)-3-ethyl-4-iodo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aS,4S,6aR)-3-ethyl-4-iodo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one is CCN1C(=O)N[C@H]2CS[C@@H](I)[C@H]21.
What is the InChIKey of (3aS,4S,6aR)-3-ethyl-4-iodo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one?
The InChIKey is ZFKFIEJSIXRFFN-HCWXCVPCSA-N. The full InChI is InChI=1S/C7H11IN2OS/c1-2-10-5-4(9-7(10)11)3-12-6(5)8/h4-6H,2-3H2,1H3,(H,9,11)/t4-,5-,6+/m0/s1.
What are the key properties of (3aS,4S,6aR)-3-ethyl-4-iodo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one?
(3aS,4S,6aR)-3-ethyl-4-iodo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one has a molecular weight of 298.15 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-3-ethyl-4-iodo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 87756713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).