2-(1-hydroxyethyl)-2,3-dihydrothieno[3,2-f][1]benzothiole-4,8-dione

C12H10O3S2 — CID 71126095

IUPAC2-(1-hydroxyethyl)-2,3-dihydrothieno[3,2-f][1]benzothiole-4,8-dione
SMILESCC(O)C1CC2=C(S1)C(=O)c1sccc1C2=O
InChIInChI=1S/C12H10O3S2/c1-5(13)8-4-7-9(14)6-2-3-16-11(6)10(15)12(7)17-8/h2-3,5,8,13H,4H2,1H3
InChIKeyFFGWVBZKPMHVPJ-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.27
Rot. Bonds1

About 2-(1-hydroxyethyl)-2,3-dihydrothieno[3,2-f][1]benzothiole-4,8-dione

2-(1-hydroxyethyl)-2,3-dihydrothieno[3,2-f][1]benzothiole-4,8-dione (PubChem CID 71126095) has the molecular formula C12H10O3S2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-(1-hydroxyethyl)-2,3-dihydrothieno[3,2-f][1]benzothiole-4,8-dione.

Molecular Properties

Compound Name2-(1-hydroxyethyl)-2,3-dihydrothieno[3,2-f][1]benzothiole-4,8-dione
PubChem CID71126095
Molecular FormulaC12H10O3S2
Molecular Weight266.34 g/mol
Exact Mass266.01
IUPAC Name2-(1-hydroxyethyl)-2,3-dihydrothieno[3,2-f][1]benzothiole-4,8-dione
SMILESCC(O)C1CC2=C(S1)C(=O)c1sccc1C2=O
InChIInChI=1S/C12H10O3S2/c1-5(13)8-4-7-9(14)6-2-3-16-11(6)10(15)12(7)17-8/h2-3,5,8,13H,4H2,1H3
InChIKeyFFGWVBZKPMHVPJ-UHFFFAOYSA-N
XLogP2.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyethyl)-2,3-dihydrothieno[3,2-f][1]benzothiole-4,8-dione?
The IUPAC name of 2-(1-hydroxyethyl)-2,3-dihydrothieno[3,2-f][1]benzothiole-4,8-dione (CID 71126095) is 2-(1-hydroxyethyl)-2,3-dihydrothieno[3,2-f][1]benzothiole-4,8-dione.
What is the SMILES notation for 2-(1-hydroxyethyl)-2,3-dihydrothieno[3,2-f][1]benzothiole-4,8-dione?
The canonical SMILES for 2-(1-hydroxyethyl)-2,3-dihydrothieno[3,2-f][1]benzothiole-4,8-dione is CC(O)C1CC2=C(S1)C(=O)c1sccc1C2=O.
What is the InChIKey of 2-(1-hydroxyethyl)-2,3-dihydrothieno[3,2-f][1]benzothiole-4,8-dione?
The InChIKey is FFGWVBZKPMHVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O3S2/c1-5(13)8-4-7-9(14)6-2-3-16-11(6)10(15)12(7)17-8/h2-3,5,8,13H,4H2,1H3.
What are the key properties of 2-(1-hydroxyethyl)-2,3-dihydrothieno[3,2-f][1]benzothiole-4,8-dione?
2-(1-hydroxyethyl)-2,3-dihydrothieno[3,2-f][1]benzothiole-4,8-dione has a molecular weight of 266.34 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyethyl)-2,3-dihydrothieno[3,2-f][1]benzothiole-4,8-dione is sourced from PubChem (CID 71126095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).