2-methyl-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde

C11H10OS2 — CID 131196585

IUPAC2-methyl-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde
SMILESCSc1c(C)sc2c(C=O)cccc12
InChIInChI=1S/C11H10OS2/c1-7-10(13-2)9-5-3-4-8(6-12)11(9)14-7/h3-6H,1-2H3
InChIKeyXGJGYTMEQRTSMF-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.74
Rot. Bonds2

About 2-methyl-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde

2-methyl-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde (PubChem CID 131196585) has the molecular formula C11H10OS2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-methyl-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde.

Molecular Properties

Compound Name2-methyl-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde
PubChem CID131196585
Molecular FormulaC11H10OS2
Molecular Weight222.33 g/mol
Exact Mass222.02
IUPAC Name2-methyl-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde
SMILESCSc1c(C)sc2c(C=O)cccc12
InChIInChI=1S/C11H10OS2/c1-7-10(13-2)9-5-3-4-8(6-12)11(9)14-7/h3-6H,1-2H3
InChIKeyXGJGYTMEQRTSMF-UHFFFAOYSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2-fluoro-1-benzothiophene-7-carbaldehyde
CID 131014402
2-chloro-3-ethyl-1-benzothiophene-7-carbaldehyde
CID 131214236
3-amino-2-(chloromethyl)-1-benzothiophene-7-carbaldehyde
CID 130855027
2-amino-3-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde
CID 130955844
2,3-dimethyl-7-methylsulfanyl-1-benzothiophene
CID 131075805
3-ethyl-7-methyl-1-benzothiophene-2-carbaldehyde
CID 131124494
3-bromo-2-methyl-7-methylsulfanyl-1-benzothiophene
CID 130941940
2-chloro-3-methylsulfanylbenzaldehyde
CID 131318711
2-methyl-1-benzothiophene-3-carbaldehyde
CID 3775467
6-amino-7-methylsulfanyl-1-benzothiophene-3-carbaldehyde
CID 130788590
7-methylsulfanyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde
CID 131219137
7-fluoro-3-methyl-1-benzothiophene-2-carbaldehyde
CID 82374290

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde?
The IUPAC name of 2-methyl-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde (CID 131196585) is 2-methyl-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde.
What is the SMILES notation for 2-methyl-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde?
The canonical SMILES for 2-methyl-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde is CSc1c(C)sc2c(C=O)cccc12.
What is the InChIKey of 2-methyl-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde?
The InChIKey is XGJGYTMEQRTSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10OS2/c1-7-10(13-2)9-5-3-4-8(6-12)11(9)14-7/h3-6H,1-2H3.
What are the key properties of 2-methyl-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde?
2-methyl-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde has a molecular weight of 222.33 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde is sourced from PubChem (CID 131196585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).