5-methoxy-4-sulfanyl-1-benzothiophene-3-carbaldehyde

C10H8O2S2 — CID 131150715

IUPAC5-methoxy-4-sulfanyl-1-benzothiophene-3-carbaldehyde
SMILESCOc1ccc2scc(C=O)c2c1S
InChIInChI=1S/C10H8O2S2/c1-12-7-2-3-8-9(10(7)13)6(4-11)5-14-8/h2-5,13H,1H3
InChIKeyROQVTLUKZTWCTE-UHFFFAOYSA-N
MW224.31 g/mol
LogP3.01
Rot. Bonds2

About 5-methoxy-4-sulfanyl-1-benzothiophene-3-carbaldehyde

5-methoxy-4-sulfanyl-1-benzothiophene-3-carbaldehyde (PubChem CID 131150715) has the molecular formula C10H8O2S2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 5-methoxy-4-sulfanyl-1-benzothiophene-3-carbaldehyde.

Molecular Properties

Compound Name5-methoxy-4-sulfanyl-1-benzothiophene-3-carbaldehyde
PubChem CID131150715
Molecular FormulaC10H8O2S2
Molecular Weight224.31 g/mol
Exact Mass224.00
IUPAC Name5-methoxy-4-sulfanyl-1-benzothiophene-3-carbaldehyde
SMILESCOc1ccc2scc(C=O)c2c1S
InChIInChI=1S/C10H8O2S2/c1-12-7-2-3-8-9(10(7)13)6(4-11)5-14-8/h2-5,13H,1H3
InChIKeyROQVTLUKZTWCTE-UHFFFAOYSA-N
XLogP3.01
TPSA26.30 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 ≤ 53.01
H-Bond Donors ≤ 51
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

4-bromo-5-methoxy-1-benzothiophene-3-carbaldehyde
CID 130793746
4-iodo-3-methoxy-1-benzothiophene-5-carbaldehyde
CID 131123421
4-amino-5-sulfanyl-1-benzothiophene-3-carbaldehyde
CID 130985281
3-hydroxy-5-methoxy-1-benzothiophene-4-carbaldehyde
CID 130913403
3-hydroxy-4-sulfanyl-1-benzothiophene-5-carbaldehyde
CID 130913564
5-amino-6-methoxy-1-benzothiophene-3-carbaldehyde
CID 130840079
4-(bromomethyl)-5-methoxy-1-benzothiophene-3-thiol
CID 130839251
3-fluoro-4-methoxy-1-benzothiophene-7-carbaldehyde
CID 131053295
3-bromo-5-methoxy-1-benzothiophen-4-ol
CID 131034350
2-methoxy-5-[tris(3-formyl-4-methoxyphenyl)methyl]benzaldehyde
CID 56838314
4-chloro-3-formyl-1-benzothiophene-5-carbonitrile
CID 131080556
5-[bis(3-formyl-4-methoxyphenyl)-hydroxymethyl]-2-methoxybenzaldehyde
CID 71479368

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-sulfanyl-1-benzothiophene-3-carbaldehyde?
The IUPAC name of 5-methoxy-4-sulfanyl-1-benzothiophene-3-carbaldehyde (CID 131150715) is 5-methoxy-4-sulfanyl-1-benzothiophene-3-carbaldehyde.
What is the SMILES notation for 5-methoxy-4-sulfanyl-1-benzothiophene-3-carbaldehyde?
The canonical SMILES for 5-methoxy-4-sulfanyl-1-benzothiophene-3-carbaldehyde is COc1ccc2scc(C=O)c2c1S.
What is the InChIKey of 5-methoxy-4-sulfanyl-1-benzothiophene-3-carbaldehyde?
The InChIKey is ROQVTLUKZTWCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2S2/c1-12-7-2-3-8-9(10(7)13)6(4-11)5-14-8/h2-5,13H,1H3.
What are the key properties of 5-methoxy-4-sulfanyl-1-benzothiophene-3-carbaldehyde?
5-methoxy-4-sulfanyl-1-benzothiophene-3-carbaldehyde has a molecular weight of 224.31 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-sulfanyl-1-benzothiophene-3-carbaldehyde is sourced from PubChem (CID 131150715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).