2-(hydroxymethyl)-1-benzothiophene-3,6-diol

C9H8O3S — CID 130803251

IUPAC2-(hydroxymethyl)-1-benzothiophene-3,6-diol
SMILESOCc1sc2cc(O)ccc2c1O
InChIInChI=1S/C9H8O3S/c10-4-8-9(12)6-2-1-5(11)3-7(6)13-8/h1-3,10-12H,4H2
InChIKeyFHTIORNTFLDQHT-UHFFFAOYSA-N
MW196.23 g/mol
LogP1.80
Rot. Bonds1

About 2-(hydroxymethyl)-1-benzothiophene-3,6-diol

2-(hydroxymethyl)-1-benzothiophene-3,6-diol (PubChem CID 130803251) has the molecular formula C9H8O3S and a molecular weight of 196.23 g/mol. Its IUPAC name is 2-(hydroxymethyl)-1-benzothiophene-3,6-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-1-benzothiophene-3,6-diol
PubChem CID130803251
Molecular FormulaC9H8O3S
Molecular Weight196.23 g/mol
Exact Mass196.02
IUPAC Name2-(hydroxymethyl)-1-benzothiophene-3,6-diol
SMILESOCc1sc2cc(O)ccc2c1O
InChIInChI=1S/C9H8O3S/c10-4-8-9(12)6-2-1-5(11)3-7(6)13-8/h1-3,10-12H,4H2
InChIKeyFHTIORNTFLDQHT-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-(hydroxymethyl)-6-methyl-1-benzothiophen-3-ol
CID 130803524
2-(hydroxymethyl)-5-methyl-1-benzothiophen-3-ol
CID 130914616
2,3-diethyl-1-benzothiophen-6-ol
CID 131191073
3-amino-2-ethyl-1-benzothiophen-6-ol
CID 131055002
3-ethyl-2-(hydroxymethyl)-1-benzothiophen-5-ol
CID 130898901
2-(hydroxymethyl)-3-methoxy-1-benzothiophen-5-ol
CID 130969763
2-ethyl-3-hydroxy-1-benzothiophene-6-carbonitrile
CID 130792165
2-(bromomethyl)-6-methoxy-1-benzothiophen-3-ol
CID 131031026
3-amino-2-sulfanyl-1-benzothiophen-6-ol
CID 131076485
2-(difluoromethyl)-3-iodo-1-benzothiophen-6-ol
CID 131096899
3-bromo-2-(difluoromethyl)-1-benzothiophen-6-ol
CID 131096713
4-methyldibenzothiophene-3,7-diol
CID 170104064

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-1-benzothiophene-3,6-diol?
The IUPAC name of 2-(hydroxymethyl)-1-benzothiophene-3,6-diol (CID 130803251) is 2-(hydroxymethyl)-1-benzothiophene-3,6-diol.
What is the SMILES notation for 2-(hydroxymethyl)-1-benzothiophene-3,6-diol?
The canonical SMILES for 2-(hydroxymethyl)-1-benzothiophene-3,6-diol is OCc1sc2cc(O)ccc2c1O.
What is the InChIKey of 2-(hydroxymethyl)-1-benzothiophene-3,6-diol?
The InChIKey is FHTIORNTFLDQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3S/c10-4-8-9(12)6-2-1-5(11)3-7(6)13-8/h1-3,10-12H,4H2.
What are the key properties of 2-(hydroxymethyl)-1-benzothiophene-3,6-diol?
2-(hydroxymethyl)-1-benzothiophene-3,6-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 2-(hydroxymethyl)-1-benzothiophene-3,6-diol is sourced from PubChem (CID 130803251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).