(3aS,6aR)-3a,4,6,6a-tetrahydrothieno[3,4-c]furan-1,3-dione

C6H6O3S — CID 46201434

IUPAC(3aS,6aR)-3a,4,6,6a-tetrahydrothieno[3,4-c]furan-1,3-dione
SMILESO=C1OC(=O)[C@@H]2CSC[C@H]12
InChIInChI=1S/C6H6O3S/c7-5-3-1-10-2-4(3)6(8)9-5/h3-4H,1-2H2/t3-,4+
InChIKeyQPUHIMKBVJKERM-ZXZARUISSA-N
MW158.18 g/mol
LogP0.05
Rot. Bonds

About (3aS,6aR)-3a,4,6,6a-tetrahydrothieno[3,4-c]furan-1,3-dione

(3aS,6aR)-3a,4,6,6a-tetrahydrothieno[3,4-c]furan-1,3-dione (PubChem CID 46201434) has the molecular formula C6H6O3S and a molecular weight of 158.18 g/mol. Its IUPAC name is (3aS,6aR)-3a,4,6,6a-tetrahydrothieno[3,4-c]furan-1,3-dione.

Molecular Properties

Compound Name(3aS,6aR)-3a,4,6,6a-tetrahydrothieno[3,4-c]furan-1,3-dione
PubChem CID46201434
Molecular FormulaC6H6O3S
Molecular Weight158.18 g/mol
Exact Mass158.00
IUPAC Name(3aS,6aR)-3a,4,6,6a-tetrahydrothieno[3,4-c]furan-1,3-dione
SMILESO=C1OC(=O)[C@@H]2CSC[C@H]12
InChIInChI=1S/C6H6O3S/c7-5-3-1-10-2-4(3)6(8)9-5/h3-4H,1-2H2/t3-,4+
InChIKeyQPUHIMKBVJKERM-ZXZARUISSA-N
XLogP0.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3a,4,6,6a-tetrahydrothieno[3,4-c]furan-1,3-dione?
The IUPAC name of (3aS,6aR)-3a,4,6,6a-tetrahydrothieno[3,4-c]furan-1,3-dione (CID 46201434) is (3aS,6aR)-3a,4,6,6a-tetrahydrothieno[3,4-c]furan-1,3-dione.
What is the SMILES notation for (3aS,6aR)-3a,4,6,6a-tetrahydrothieno[3,4-c]furan-1,3-dione?
The canonical SMILES for (3aS,6aR)-3a,4,6,6a-tetrahydrothieno[3,4-c]furan-1,3-dione is O=C1OC(=O)[C@@H]2CSC[C@H]12.
What is the InChIKey of (3aS,6aR)-3a,4,6,6a-tetrahydrothieno[3,4-c]furan-1,3-dione?
The InChIKey is QPUHIMKBVJKERM-ZXZARUISSA-N. The full InChI is InChI=1S/C6H6O3S/c7-5-3-1-10-2-4(3)6(8)9-5/h3-4H,1-2H2/t3-,4+.
What are the key properties of (3aS,6aR)-3a,4,6,6a-tetrahydrothieno[3,4-c]furan-1,3-dione?
(3aS,6aR)-3a,4,6,6a-tetrahydrothieno[3,4-c]furan-1,3-dione has a molecular weight of 158.18 g/mol, XLogP of 0.05, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3a,4,6,6a-tetrahydrothieno[3,4-c]furan-1,3-dione is sourced from PubChem (CID 46201434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).