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

C11H10OS2 — CID 130870900

IUPAC3-methyl-7-methylsulfanyl-1-benzothiophene-4-carbaldehyde
SMILESCSc1ccc(C=O)c2c(C)csc12
InChIInChI=1S/C11H10OS2/c1-7-6-14-11-9(13-2)4-3-8(5-12)10(7)11/h3-6H,1-2H3
InChIKeyKLORWBCXVXRYJX-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.74
Rot. Bonds2

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

3-methyl-7-methylsulfanyl-1-benzothiophene-4-carbaldehyde (PubChem CID 130870900) has the molecular formula C11H10OS2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-methyl-7-methylsulfanyl-1-benzothiophene-4-carbaldehyde.

Molecular Properties

Compound Name3-methyl-7-methylsulfanyl-1-benzothiophene-4-carbaldehyde
PubChem CID130870900
Molecular FormulaC11H10OS2
Molecular Weight222.33 g/mol
Exact Mass222.02
IUPAC Name3-methyl-7-methylsulfanyl-1-benzothiophene-4-carbaldehyde
SMILESCSc1ccc(C=O)c2c(C)csc12
InChIInChI=1S/C11H10OS2/c1-7-6-14-11-9(13-2)4-3-8(5-12)10(7)11/h3-6H,1-2H3
InChIKeyKLORWBCXVXRYJX-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-hydroxy-7-methylsulfanyl-1-benzothiophene-4-carbaldehyde
CID 130913579
7-bromo-4-methylsulfanyl-1-benzothiophene-3-carbaldehyde
CID 131218593
3-amino-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde
CID 130956610
7-bromo-3-ethyl-1-benzothiophene-4-carbaldehyde
CID 131053752
5-fluoro-7-methylsulfanyl-1-benzothiophene-3-carbaldehyde
CID 130825606
3-methyl-7-methylsulfanylthieno[3,2-b]pyridine
CID 70670025
7-fluoro-3-sulfanyl-1-benzothiophene-4-carbaldehyde
CID 130827131
3,7-dihydroxy-1-benzothiophene-4-carbaldehyde
CID 130839061
2-chloro-3-fluoro-4-methylsulfanylbenzaldehyde
CID 146035038
6-iodo-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde
CID 131123058
6-amino-7-methylsulfanyl-1-benzothiophene-3-carbaldehyde
CID 130788590
6-chloro-3-methylsulfanyl-1-benzothiophene-4-carbaldehyde
CID 131096702

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-methylsulfanyl-1-benzothiophene-4-carbaldehyde?
The IUPAC name of 3-methyl-7-methylsulfanyl-1-benzothiophene-4-carbaldehyde (CID 130870900) is 3-methyl-7-methylsulfanyl-1-benzothiophene-4-carbaldehyde.
What is the SMILES notation for 3-methyl-7-methylsulfanyl-1-benzothiophene-4-carbaldehyde?
The canonical SMILES for 3-methyl-7-methylsulfanyl-1-benzothiophene-4-carbaldehyde is CSc1ccc(C=O)c2c(C)csc12.
What is the InChIKey of 3-methyl-7-methylsulfanyl-1-benzothiophene-4-carbaldehyde?
The InChIKey is KLORWBCXVXRYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10OS2/c1-7-6-14-11-9(13-2)4-3-8(5-12)10(7)11/h3-6H,1-2H3.
What are the key properties of 3-methyl-7-methylsulfanyl-1-benzothiophene-4-carbaldehyde?
3-methyl-7-methylsulfanyl-1-benzothiophene-4-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 3-methyl-7-methylsulfanyl-1-benzothiophene-4-carbaldehyde is sourced from PubChem (CID 130870900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).