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

C10H8O2S2 — CID 131014628

IUPAC5-hydroxy-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde
SMILESCSc1c(O)ccc2sc(C=O)cc12
InChIInChI=1S/C10H8O2S2/c1-13-10-7-4-6(5-11)14-9(7)3-2-8(10)12/h2-5,12H,1H3
InChIKeyXAICMLMQMWLRNA-UHFFFAOYSA-N
MW224.31 g/mol
LogP3.14
Rot. Bonds2

About 5-hydroxy-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde

5-hydroxy-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde (PubChem CID 131014628) has the molecular formula C10H8O2S2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 5-hydroxy-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-hydroxy-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde
PubChem CID131014628
Molecular FormulaC10H8O2S2
Molecular Weight224.31 g/mol
Exact Mass224.00
IUPAC Name5-hydroxy-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde
SMILESCSc1c(O)ccc2sc(C=O)cc12
InChIInChI=1S/C10H8O2S2/c1-13-10-7-4-6(5-11)14-9(7)3-2-8(10)12/h2-5,12H,1H3
InChIKeyXAICMLMQMWLRNA-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

5-hydroxy-4-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 131124404
4-hydroxy-6-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 131122803
5-amino-4-methyl-1-benzothiophene-2-carbaldehyde
CID 130956428
4-chloro-5-(chloromethyl)-1-benzothiophene-2-carbaldehyde
CID 130803865
4-chloro-5-ethyl-1-benzothiophene-2-carbaldehyde
CID 130926385
6-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 131122804
benzo[e][1]benzothiole-2-carbaldehyde
CID 13128317
4-ethyl-5-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 131014670
4-(chloromethyl)-5-methyl-1-benzothiophene-2-carbaldehyde
CID 131015688
6-chloro-3-hydroxy-2-methylsulfanylbenzaldehyde
CID 105454924
6-bromo-7-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 130951685
4-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 130985907

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 5-hydroxy-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde (CID 131014628) is 5-hydroxy-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 5-hydroxy-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 5-hydroxy-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde is CSc1c(O)ccc2sc(C=O)cc12.
What is the InChIKey of 5-hydroxy-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde?
The InChIKey is XAICMLMQMWLRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2S2/c1-13-10-7-4-6(5-11)14-9(7)3-2-8(10)12/h2-5,12H,1H3.
What are the key properties of 5-hydroxy-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde?
5-hydroxy-4-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 5-hydroxy-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 131014628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).