4-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde

C10H8O2S2 — CID 130985907

IUPAC4-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde
SMILESCSc1c(C=O)sc2cccc(O)c12
InChIInChI=1S/C10H8O2S2/c1-13-10-8(5-11)14-7-4-2-3-6(12)9(7)10/h2-5,12H,1H3
InChIKeyCSRPGHJHXLMSFM-UHFFFAOYSA-N
MW224.31 g/mol
LogP3.14
Rot. Bonds2

About 4-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde

4-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde (PubChem CID 130985907) has the molecular formula C10H8O2S2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 4-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name4-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde
PubChem CID130985907
Molecular FormulaC10H8O2S2
Molecular Weight224.31 g/mol
Exact Mass224.00
IUPAC Name4-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde
SMILESCSc1c(C=O)sc2cccc(O)c12
InChIInChI=1S/C10H8O2S2/c1-13-10-8(5-11)14-7-4-2-3-6(12)9(7)10/h2-5,12H,1H3
InChIKeyCSRPGHJHXLMSFM-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': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 131122804
3-bromo-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 130878594
3,4-bis(methylsulfanyl)thiophene-2,5-dicarbaldehyde
CID 122664703
3-fluoro-4-iodo-1-benzothiophene-2-carbaldehyde
CID 131219098
4-fluoro-3-methoxy-1-benzothiophene-2-carbaldehyde
CID 130941215
2-methylsulfanylbenzene-1,3-diol
CID 68838462
4-methoxy-1-benzothiophene-2,3-dicarbaldehyde
CID 155577490
3-bromo-4-methoxy-1-benzothiophene-2-carbaldehyde
CID 130901126
5-hydroxy-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 131014628
3-methylsulfanyl-1-benzothiophene-2,4-diamine
CID 131145947
(4-methyl-3-methylsulfanyl-1-benzothiophen-2-yl)methanol
CID 131196586
3-(bromomethyl)-4-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 130884370

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 4-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde (CID 130985907) is 4-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 4-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 4-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde is CSc1c(C=O)sc2cccc(O)c12.
What is the InChIKey of 4-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde?
The InChIKey is CSRPGHJHXLMSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2S2/c1-13-10-8(5-11)14-7-4-2-3-6(12)9(7)10/h2-5,12H,1H3.
What are the key properties of 4-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde?
4-hydroxy-3-methylsulfanyl-1-benzothiophene-2-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 4-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 130985907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).