3-hydroxy-7-methylsulfanyl-1-benzothiophene-4-carbaldehyde

C10H8O2S2 — CID 130913579

IUPAC3-hydroxy-7-methylsulfanyl-1-benzothiophene-4-carbaldehyde
SMILESCSc1ccc(C=O)c2c(O)csc12
InChIInChI=1S/C10H8O2S2/c1-13-8-3-2-6(4-11)9-7(12)5-14-10(8)9/h2-5,12H,1H3
InChIKeyLCTWCUHZJIGGHH-UHFFFAOYSA-N
MW224.31 g/mol
LogP3.14
Rot. Bonds2

About 3-hydroxy-7-methylsulfanyl-1-benzothiophene-4-carbaldehyde

3-hydroxy-7-methylsulfanyl-1-benzothiophene-4-carbaldehyde (PubChem CID 130913579) has the molecular formula C10H8O2S2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 3-hydroxy-7-methylsulfanyl-1-benzothiophene-4-carbaldehyde.

Molecular Properties

Compound Name3-hydroxy-7-methylsulfanyl-1-benzothiophene-4-carbaldehyde
PubChem CID130913579
Molecular FormulaC10H8O2S2
Molecular Weight224.31 g/mol
Exact Mass224.00
IUPAC Name3-hydroxy-7-methylsulfanyl-1-benzothiophene-4-carbaldehyde
SMILESCSc1ccc(C=O)c2c(O)csc12
InChIInChI=1S/C10H8O2S2/c1-13-8-3-2-6(4-11)9-7(12)5-14-10(8)9/h2-5,12H,1H3
InChIKeyLCTWCUHZJIGGHH-UHFFFAOYSA-N
XLogP3.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-7-methylsulfanyl-1-benzothiophene-4-carbaldehyde?
The IUPAC name of 3-hydroxy-7-methylsulfanyl-1-benzothiophene-4-carbaldehyde (CID 130913579) is 3-hydroxy-7-methylsulfanyl-1-benzothiophene-4-carbaldehyde.
What is the SMILES notation for 3-hydroxy-7-methylsulfanyl-1-benzothiophene-4-carbaldehyde?
The canonical SMILES for 3-hydroxy-7-methylsulfanyl-1-benzothiophene-4-carbaldehyde is CSc1ccc(C=O)c2c(O)csc12.
What is the InChIKey of 3-hydroxy-7-methylsulfanyl-1-benzothiophene-4-carbaldehyde?
The InChIKey is LCTWCUHZJIGGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2S2/c1-13-8-3-2-6(4-11)9-7(12)5-14-10(8)9/h2-5,12H,1H3.
What are the key properties of 3-hydroxy-7-methylsulfanyl-1-benzothiophene-4-carbaldehyde?
3-hydroxy-7-methylsulfanyl-1-benzothiophene-4-carbaldehyde has a molecular weight of 224.31 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-7-methylsulfanyl-1-benzothiophene-4-carbaldehyde is sourced from PubChem (CID 130913579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).