2-methylthiophene-3-carbaldehyde

C6H6OS — CID 529398

IUPAC2-methylthiophene-3-carbaldehyde
SMILESCc1sccc1C=O
InChIInChI=1S/C6H6OS/c1-5-6(4-7)2-3-8-5/h2-4H,1H3
InChIKeyNSYHYZOBGJOIMD-UHFFFAOYSA-N
MW126.18 g/mol
LogP1.87
Rot. Bonds1

About 2-methylthiophene-3-carbaldehyde

2-methylthiophene-3-carbaldehyde (PubChem CID 529398) has the molecular formula C6H6OS and a molecular weight of 126.18 g/mol. Its IUPAC name is 2-methylthiophene-3-carbaldehyde.

Molecular Properties

Compound Name2-methylthiophene-3-carbaldehyde
PubChem CID529398
Molecular FormulaC6H6OS
Molecular Weight126.18 g/mol
Exact Mass126.01
IUPAC Name2-methylthiophene-3-carbaldehyde
SMILESCc1sccc1C=O
InChIInChI=1S/C6H6OS/c1-5-6(4-7)2-3-8-5/h2-4H,1H3
InChIKeyNSYHYZOBGJOIMD-UHFFFAOYSA-N
XLogP1.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.18
LogP ≤ 51.87
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 2-methylthiophene-3-carbaldehyde?
The IUPAC name of 2-methylthiophene-3-carbaldehyde (CID 529398) is 2-methylthiophene-3-carbaldehyde.
What is the SMILES notation for 2-methylthiophene-3-carbaldehyde?
The canonical SMILES for 2-methylthiophene-3-carbaldehyde is Cc1sccc1C=O.
What is the InChIKey of 2-methylthiophene-3-carbaldehyde?
The InChIKey is NSYHYZOBGJOIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6OS/c1-5-6(4-7)2-3-8-5/h2-4H,1H3.
What are the key properties of 2-methylthiophene-3-carbaldehyde?
2-methylthiophene-3-carbaldehyde has a molecular weight of 126.18 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylthiophene-3-carbaldehyde is sourced from PubChem (CID 529398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).