7-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-3-carbaldehyde

C10H8O2S2 — CID 130900246

IUPAC7-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-3-carbaldehyde
SMILESO=Cc1csc2c(CO)c(S)ccc12
InChIInChI=1S/C10H8O2S2/c11-3-6-5-14-10-7(6)1-2-9(13)8(10)4-12/h1-3,5,12-13H,4H2
InChIKeyOLJMSUKVXMLLAH-UHFFFAOYSA-N
MW224.31 g/mol
LogP2.49
Rot. Bonds2

About 7-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-3-carbaldehyde

7-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-3-carbaldehyde (PubChem CID 130900246) has the molecular formula C10H8O2S2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 7-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-3-carbaldehyde.

Molecular Properties

Compound Name7-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-3-carbaldehyde
PubChem CID130900246
Molecular FormulaC10H8O2S2
Molecular Weight224.31 g/mol
Exact Mass224.00
IUPAC Name7-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-3-carbaldehyde
SMILESO=Cc1csc2c(CO)c(S)ccc12
InChIInChI=1S/C10H8O2S2/c11-3-6-5-14-10-7(6)1-2-9(13)8(10)4-12/h1-3,5,12-13H,4H2
InChIKeyOLJMSUKVXMLLAH-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'}

Analyze 7-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-3-carbaldehyde 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

6-chloro-7-ethyl-1-benzothiophene-3-carbaldehyde
CID 131029361
7-fluoro-5-(hydroxymethyl)-1-benzothiophene-3-carbaldehyde
CID 130971815
6-amino-7-methylsulfanyl-1-benzothiophene-3-carbaldehyde
CID 130788590
6-bromo-7-methyl-1-benzothiophene-3-carbaldehyde
CID 620689
7-fluoro-1-benzothiophene-3-carbaldehyde
CID 82374224
3-bromo-7-(chloromethyl)-1-benzothiophene-6-thiol
CID 131030892
4-fluoro-7-(hydroxymethyl)-1-benzothiophene-3-carbaldehyde
CID 130969863
3-ethyl-7-fluoro-1-benzothiophene-6-carbaldehyde
CID 131218775
6-(hydroxymethyl)-3-methyl-1-benzothiophene-7-carbaldehyde
CID 130914822
3-amino-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde
CID 130901235
7-(chloromethyl)-3-methoxy-1-benzothiophene-6-thiol
CID 131146664
2-amino-3-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde
CID 130955844

Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-3-carbaldehyde?
The IUPAC name of 7-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-3-carbaldehyde (CID 130900246) is 7-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-3-carbaldehyde.
What is the SMILES notation for 7-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-3-carbaldehyde?
The canonical SMILES for 7-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-3-carbaldehyde is O=Cc1csc2c(CO)c(S)ccc12.
What is the InChIKey of 7-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-3-carbaldehyde?
The InChIKey is OLJMSUKVXMLLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2S2/c11-3-6-5-14-10-7(6)1-2-9(13)8(10)4-12/h1-3,5,12-13H,4H2.
What are the key properties of 7-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-3-carbaldehyde?
7-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-3-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 7-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-3-carbaldehyde is sourced from PubChem (CID 130900246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).