4,5-dihydrothiepine-2,3-dione

C6H6O2S — CID 21270418

IUPAC4,5-dihydrothiepine-2,3-dione
SMILESO=C1CCC=CSC1=O
InChIInChI=1S/C6H6O2S/c7-5-3-1-2-4-9-6(5)8/h2,4H,1,3H2
InChIKeyRIVSIHGBCUXLFT-UHFFFAOYSA-N
MW142.18 g/mol
LogP1.12
Rot. Bonds

About 4,5-dihydrothiepine-2,3-dione

4,5-dihydrothiepine-2,3-dione (PubChem CID 21270418) has the molecular formula C6H6O2S and a molecular weight of 142.18 g/mol. Its IUPAC name is 4,5-dihydrothiepine-2,3-dione.

Molecular Properties

Compound Name4,5-dihydrothiepine-2,3-dione
PubChem CID21270418
Molecular FormulaC6H6O2S
Molecular Weight142.18 g/mol
Exact Mass142.01
IUPAC Name4,5-dihydrothiepine-2,3-dione
SMILESO=C1CCC=CSC1=O
InChIInChI=1S/C6H6O2S/c7-5-3-1-2-4-9-6(5)8/h2,4H,1,3H2
InChIKeyRIVSIHGBCUXLFT-UHFFFAOYSA-N
XLogP1.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.18
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydrothiepine-2,3-dione?
The IUPAC name of 4,5-dihydrothiepine-2,3-dione (CID 21270418) is 4,5-dihydrothiepine-2,3-dione.
What is the SMILES notation for 4,5-dihydrothiepine-2,3-dione?
The canonical SMILES for 4,5-dihydrothiepine-2,3-dione is O=C1CCC=CSC1=O.
What is the InChIKey of 4,5-dihydrothiepine-2,3-dione?
The InChIKey is RIVSIHGBCUXLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2S/c7-5-3-1-2-4-9-6(5)8/h2,4H,1,3H2.
What are the key properties of 4,5-dihydrothiepine-2,3-dione?
4,5-dihydrothiepine-2,3-dione has a molecular weight of 142.18 g/mol, XLogP of 1.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydrothiepine-2,3-dione is sourced from PubChem (CID 21270418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).