5-(hydroxymethyl)-1-benzothiophene-4,6-diol

C9H8O3S — CID 130969866

IUPAC5-(hydroxymethyl)-1-benzothiophene-4,6-diol
SMILESOCc1c(O)cc2sccc2c1O
InChIInChI=1S/C9H8O3S/c10-4-6-7(11)3-8-5(9(6)12)1-2-13-8/h1-3,10-12H,4H2
InChIKeyIVAWMHSIJNCLBC-UHFFFAOYSA-N
MW196.23 g/mol
LogP1.80
Rot. Bonds1

About 5-(hydroxymethyl)-1-benzothiophene-4,6-diol

5-(hydroxymethyl)-1-benzothiophene-4,6-diol (PubChem CID 130969866) has the molecular formula C9H8O3S and a molecular weight of 196.23 g/mol. Its IUPAC name is 5-(hydroxymethyl)-1-benzothiophene-4,6-diol.

Molecular Properties

Compound Name5-(hydroxymethyl)-1-benzothiophene-4,6-diol
PubChem CID130969866
Molecular FormulaC9H8O3S
Molecular Weight196.23 g/mol
Exact Mass196.02
IUPAC Name5-(hydroxymethyl)-1-benzothiophene-4,6-diol
SMILESOCc1c(O)cc2sccc2c1O
InChIInChI=1S/C9H8O3S/c10-4-6-7(11)3-8-5(9(6)12)1-2-13-8/h1-3,10-12H,4H2
InChIKeyIVAWMHSIJNCLBC-UHFFFAOYSA-N
XLogP1.80
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-(hydroxymethyl)-1-benzothiophene-4,6-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(hydroxymethyl)-5-sulfanyl-1-benzothiophen-6-ol
CID 131057551
5-ethyl-6-sulfanyl-1-benzothiophen-4-ol
CID 131014676
4-iodo-1-benzothiophene-5,6-diol
CID 131034090
4-ethyl-6-(hydroxymethyl)-1-benzothiophen-5-ol
CID 131196602
(5-ethyl-6-sulfanyl-1-benzothiophen-4-yl)methanol
CID 131001484
(5-iodo-6-methyl-1-benzothiophen-4-yl)methanol
CID 130827054
(6-amino-5-bromo-1-benzothiophen-4-yl)methanol
CID 130805448
6-amino-1-benzothiophene-4,5-diol
CID 84657940
(5-methyl-6-methylsulfanyl-1-benzothiophen-4-yl)methanol
CID 130985925
[4-amino-5-(chloromethyl)-1-benzothiophen-6-yl]methanol
CID 130803320
(4-amino-5-ethyl-1-benzothiophen-6-yl)methanol
CID 130971765
[5-bromo-6-(chloromethyl)-1-benzothiophen-4-yl]methanol
CID 131145040

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-1-benzothiophene-4,6-diol?
The IUPAC name of 5-(hydroxymethyl)-1-benzothiophene-4,6-diol (CID 130969866) is 5-(hydroxymethyl)-1-benzothiophene-4,6-diol.
What is the SMILES notation for 5-(hydroxymethyl)-1-benzothiophene-4,6-diol?
The canonical SMILES for 5-(hydroxymethyl)-1-benzothiophene-4,6-diol is OCc1c(O)cc2sccc2c1O.
What is the InChIKey of 5-(hydroxymethyl)-1-benzothiophene-4,6-diol?
The InChIKey is IVAWMHSIJNCLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3S/c10-4-6-7(11)3-8-5(9(6)12)1-2-13-8/h1-3,10-12H,4H2.
What are the key properties of 5-(hydroxymethyl)-1-benzothiophene-4,6-diol?
5-(hydroxymethyl)-1-benzothiophene-4,6-diol has a molecular weight of 196.23 g/mol, XLogP of 1.80, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-1-benzothiophene-4,6-diol is sourced from PubChem (CID 130969866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).