7-(hydroxymethyl)-1-benzothiophene-3,4-diol

C9H8O3S — CID 130803250

IUPAC7-(hydroxymethyl)-1-benzothiophene-3,4-diol
SMILESOCc1ccc(O)c2c(O)csc12
InChIInChI=1S/C9H8O3S/c10-3-5-1-2-6(11)8-7(12)4-13-9(5)8/h1-2,4,10-12H,3H2
InChIKeyYVMZYWBSTIGILQ-UHFFFAOYSA-N
MW196.23 g/mol
LogP1.80
Rot. Bonds1

About 7-(hydroxymethyl)-1-benzothiophene-3,4-diol

7-(hydroxymethyl)-1-benzothiophene-3,4-diol (PubChem CID 130803250) has the molecular formula C9H8O3S and a molecular weight of 196.23 g/mol. Its IUPAC name is 7-(hydroxymethyl)-1-benzothiophene-3,4-diol.

Molecular Properties

Compound Name7-(hydroxymethyl)-1-benzothiophene-3,4-diol
PubChem CID130803250
Molecular FormulaC9H8O3S
Molecular Weight196.23 g/mol
Exact Mass196.02
IUPAC Name7-(hydroxymethyl)-1-benzothiophene-3,4-diol
SMILESOCc1ccc(O)c2c(O)csc12
InChIInChI=1S/C9H8O3S/c10-3-5-1-2-6(11)8-7(12)4-13-9(5)8/h1-2,4,10-12H,3H2
InChIKeyYVMZYWBSTIGILQ-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetic acid
CID 91292281
2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetonitrile
CID 130792303
6-(hydroxymethyl)-7-iodo-1-benzothiophen-3-ol
CID 130961297
7-(chloromethyl)-3-fluoro-1-benzothiophen-4-ol
CID 131060182
7-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol
CID 130884454
6-bromo-4-(hydroxymethyl)-1-benzothiophen-3-ol
CID 130970840
4-ethyl-3-hydroxy-1-benzothiophene-7-carbaldehyde
CID 130942152
7-ethyl-4-methylsulfanyl-1-benzothiophen-3-ol
CID 131223384
(4-methylsulfanyl-3-sulfanyl-1-benzothiophen-7-yl)methanol
CID 130821395
2-(3-hydroxy-4-methyl-1-benzothiophen-7-yl)acetonitrile
CID 131000567
4-fluoro-7-(hydroxymethyl)-1-benzothiophene-3-carbaldehyde
CID 130969863
4-(chloromethyl)-3-hydroxy-1-benzothiophene-7-carbaldehyde
CID 131146675

Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-1-benzothiophene-3,4-diol?
The IUPAC name of 7-(hydroxymethyl)-1-benzothiophene-3,4-diol (CID 130803250) is 7-(hydroxymethyl)-1-benzothiophene-3,4-diol.
What is the SMILES notation for 7-(hydroxymethyl)-1-benzothiophene-3,4-diol?
The canonical SMILES for 7-(hydroxymethyl)-1-benzothiophene-3,4-diol is OCc1ccc(O)c2c(O)csc12.
What is the InChIKey of 7-(hydroxymethyl)-1-benzothiophene-3,4-diol?
The InChIKey is YVMZYWBSTIGILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3S/c10-3-5-1-2-6(11)8-7(12)4-13-9(5)8/h1-2,4,10-12H,3H2.
What are the key properties of 7-(hydroxymethyl)-1-benzothiophene-3,4-diol?
7-(hydroxymethyl)-1-benzothiophene-3,4-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 7-(hydroxymethyl)-1-benzothiophene-3,4-diol is sourced from PubChem (CID 130803250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).