3-methyl-1-benzothiophene-2-carbaldehyde

C10H8OS — CID 519918

IUPAC3-methyl-1-benzothiophene-2-carbaldehyde
SMILESCc1c(C=O)sc2ccccc12
InChIInChI=1S/C10H8OS/c1-7-8-4-2-3-5-9(8)12-10(7)6-11/h2-6H,1H3
InChIKeyDRZGHNXLEQHVHB-UHFFFAOYSA-N
MW176.24 g/mol
LogP3.02
Rot. Bonds1

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

3-methyl-1-benzothiophene-2-carbaldehyde (PubChem CID 519918) has the molecular formula C10H8OS and a molecular weight of 176.24 g/mol. Its IUPAC name is 3-methyl-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-methyl-1-benzothiophene-2-carbaldehyde
PubChem CID519918
Molecular FormulaC10H8OS
Molecular Weight176.24 g/mol
Exact Mass176.03
IUPAC Name3-methyl-1-benzothiophene-2-carbaldehyde
SMILESCc1c(C=O)sc2ccccc12
InChIInChI=1S/C10H8OS/c1-7-8-4-2-3-5-9(8)12-10(7)6-11/h2-6H,1H3
InChIKeyDRZGHNXLEQHVHB-UHFFFAOYSA-N
XLogP3.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 3-methyl-1-benzothiophene-2-carbaldehyde (CID 519918) is 3-methyl-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 3-methyl-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 3-methyl-1-benzothiophene-2-carbaldehyde is Cc1c(C=O)sc2ccccc12.
What is the InChIKey of 3-methyl-1-benzothiophene-2-carbaldehyde?
The InChIKey is DRZGHNXLEQHVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8OS/c1-7-8-4-2-3-5-9(8)12-10(7)6-11/h2-6H,1H3.
What are the key properties of 3-methyl-1-benzothiophene-2-carbaldehyde?
3-methyl-1-benzothiophene-2-carbaldehyde has a molecular weight of 176.24 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 519918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).