5-(hydroxymethyl)-2-sulfanyl-1-benzothiophene-6-carbaldehyde

C10H8O2S2 — CID 131080789

IUPAC5-(hydroxymethyl)-2-sulfanyl-1-benzothiophene-6-carbaldehyde
SMILESO=Cc1cc2sc(S)cc2cc1CO
InChIInChI=1S/C10H8O2S2/c11-4-7-1-6-3-10(13)14-9(6)2-8(7)5-12/h1-3,5,11,13H,4H2
InChIKeyQERGVWFBSPANJL-UHFFFAOYSA-N
MW224.31 g/mol
LogP2.49
Rot. Bonds2

About 5-(hydroxymethyl)-2-sulfanyl-1-benzothiophene-6-carbaldehyde

5-(hydroxymethyl)-2-sulfanyl-1-benzothiophene-6-carbaldehyde (PubChem CID 131080789) has the molecular formula C10H8O2S2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2-sulfanyl-1-benzothiophene-6-carbaldehyde.

Molecular Properties

Compound Name5-(hydroxymethyl)-2-sulfanyl-1-benzothiophene-6-carbaldehyde
PubChem CID131080789
Molecular FormulaC10H8O2S2
Molecular Weight224.31 g/mol
Exact Mass224.00
IUPAC Name5-(hydroxymethyl)-2-sulfanyl-1-benzothiophene-6-carbaldehyde
SMILESO=Cc1cc2sc(S)cc2cc1CO
InChIInChI=1S/C10H8O2S2/c11-4-7-1-6-3-10(13)14-9(6)2-8(7)5-12/h1-3,5,11,13H,4H2
InChIKeyQERGVWFBSPANJL-UHFFFAOYSA-N
XLogP2.49
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-2-sulfanyl-1-benzothiophene-5-carbaldehyde
CID 131196304
5-(hydroxymethyl)-6-methyl-1-benzothiophene-2-carbaldehyde
CID 131196044
5-hydroxy-6-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde
CID 130821284
4-hydroxy-2-sulfanyl-1-benzothiophene-5-carbaldehyde
CID 131057233
(2,6-dibromo-1-benzothiophen-5-yl)methanol
CID 130785805
6-(bromomethyl)-2-fluoro-1-benzothiophene-5-carbaldehyde
CID 130866141
6-ethyl-5-(hydroxymethyl)-1-benzothiophen-2-ol
CID 131197603
7-methylsulfanyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde
CID 131219137
3-(hydroxymethyl)-5-iodo-1-benzothiophene-6-carbaldehyde
CID 130913386
2-hydroxy-3-(hydroxymethyl)naphthalene-1-carbaldehyde
CID 10584242
5-bromo-2-(bromomethyl)-1-benzothiophene-6-carbaldehyde
CID 131080293
2-amino-6-methyl-1-benzothiophene-5-carbaldehyde
CID 131218553

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2-sulfanyl-1-benzothiophene-6-carbaldehyde?
The IUPAC name of 5-(hydroxymethyl)-2-sulfanyl-1-benzothiophene-6-carbaldehyde (CID 131080789) is 5-(hydroxymethyl)-2-sulfanyl-1-benzothiophene-6-carbaldehyde.
What is the SMILES notation for 5-(hydroxymethyl)-2-sulfanyl-1-benzothiophene-6-carbaldehyde?
The canonical SMILES for 5-(hydroxymethyl)-2-sulfanyl-1-benzothiophene-6-carbaldehyde is O=Cc1cc2sc(S)cc2cc1CO.
What is the InChIKey of 5-(hydroxymethyl)-2-sulfanyl-1-benzothiophene-6-carbaldehyde?
The InChIKey is QERGVWFBSPANJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2S2/c11-4-7-1-6-3-10(13)14-9(6)2-8(7)5-12/h1-3,5,11,13H,4H2.
What are the key properties of 5-(hydroxymethyl)-2-sulfanyl-1-benzothiophene-6-carbaldehyde?
5-(hydroxymethyl)-2-sulfanyl-1-benzothiophene-6-carbaldehyde has a molecular weight of 224.31 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2-sulfanyl-1-benzothiophene-6-carbaldehyde is sourced from PubChem (CID 131080789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).