2-(Hydroxymethyl)benzo[1,2-b:5,4-b']bisthiophene-4,8-dione

C11H6O3S2 — CID 375903

IUPAC2-(hydroxymethyl)thieno[3,2-f][1]benzothiole-4,8-dione
SMILESC1=CSC2=C1C(=O)C3=C(C2=O)SC(=C3)CO
InChIInChI=1S/C11H6O3S2/c12-4-5-3-7-8(13)6-1-2-15-10(6)9(14)11(7)16-5/h1-3,12H,4H2
InChIKeyTWAZIKADPMNERA-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.00
Rot. Bonds1

About 2-(Hydroxymethyl)benzo[1,2-b:5,4-b']bisthiophene-4,8-dione

2-(Hydroxymethyl)benzo[1,2-b:5,4-b']bisthiophene-4,8-dione (PubChem CID 375903) has the molecular formula C11H6O3S2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(hydroxymethyl)thieno[3,2-f][1]benzothiole-4,8-dione.

Molecular Properties

Compound Name2-(Hydroxymethyl)benzo[1,2-b:5,4-b']bisthiophene-4,8-dione
PubChem CID375903
Molecular FormulaC11H6O3S2
Molecular Weight250.30 g/mol
Exact Mass249.98
IUPAC Name2-(hydroxymethyl)thieno[3,2-f][1]benzothiole-4,8-dione
SMILESC1=CSC2=C1C(=O)C3=C(C2=O)SC(=C3)CO
InChIInChI=1S/C11H6O3S2/c12-4-5-3-7-8(13)6-1-2-15-10(6)9(14)11(7)16-5/h1-3,12H,4H2
InChIKeyTWAZIKADPMNERA-UHFFFAOYSA-N
XLogP2.00
TPSA111.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity344

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(Hydroxymethyl)benzo[1,2-b:5,4-b']bisthiophene-4,8-dione with MolForge

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Related Compounds

Benzo[1,5-b']dithiophene-4,8-dione, 2-(1-hydroxyethyl)-
CID 388024
Benzo[1,5-b']dithiophene-4,8-dione, 2,7-bis(1-hydroxyethyl)-
CID 388026
Benzo[1,4-b']dithiophene-4,8-dione, 2-(1-hydroxyethyl)-
CID 391375
Benzo[1,4-b']dithiophene-4,8-dione, 2-(1-acetoxyethyl)-
CID 391377
4-[(4,8-Dioxothieno[3,2-f][1]benzothiol-2-yl)methoxy]-4-oxobutanoic acid
CID 11523151
5-[1-(4,8-Dioxothieno[3,2-f][1]benzothiol-2-yl)ethoxy]-5-oxopentanoic acid
CID 11523727
4-[1-(4,8-Dioxothieno[3,2-f][1]benzothiol-2-yl)ethoxy]-4-oxobutanoic acid
CID 11717541
5-[(4,8-Dioxothieno[3,2-f][1]benzothiol-2-yl)methoxy]-5-oxopentanoic acid
CID 44439941
1-Benzothiophene-7-carboxylic acid
CID 14235073
1-Benzothiophene-5-carboxylic acid
CID 2795444
Benzo[1,4-b']dithiophene-4,8-dione, 2,5-bis(1-hydroxyethyl)-
CID 391376
Benzo[1,4-b']dithiophene-2-carboxylic acid, 4,8-dioxo-
CID 375906

Frequently Asked Questions

What is the IUPAC name of 2-(Hydroxymethyl)benzo[1,2-b:5,4-b']bisthiophene-4,8-dione?
The IUPAC name of 2-(Hydroxymethyl)benzo[1,2-b:5,4-b']bisthiophene-4,8-dione (CID 375903) is 2-(hydroxymethyl)thieno[3,2-f][1]benzothiole-4,8-dione.
What is the SMILES notation for 2-(Hydroxymethyl)benzo[1,2-b:5,4-b']bisthiophene-4,8-dione?
The canonical SMILES for 2-(Hydroxymethyl)benzo[1,2-b:5,4-b']bisthiophene-4,8-dione is C1=CSC2=C1C(=O)C3=C(C2=O)SC(=C3)CO.
What is the InChIKey of 2-(Hydroxymethyl)benzo[1,2-b:5,4-b']bisthiophene-4,8-dione?
The InChIKey is TWAZIKADPMNERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6O3S2/c12-4-5-3-7-8(13)6-1-2-15-10(6)9(14)11(7)16-5/h1-3,12H,4H2.
What are the key properties of 2-(Hydroxymethyl)benzo[1,2-b:5,4-b']bisthiophene-4,8-dione?
2-(Hydroxymethyl)benzo[1,2-b:5,4-b']bisthiophene-4,8-dione has a molecular weight of 250.30 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(Hydroxymethyl)benzo[1,2-b:5,4-b']bisthiophene-4,8-dione is sourced from PubChem (CID 375903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).