3,4,6-trimethyl-1-benzothiophene-2-carbaldehyde

C12H12OS — CID 130881878

IUPAC3,4,6-trimethyl-1-benzothiophene-2-carbaldehyde
SMILESCc1cc(C)c2c(C)c(C=O)sc2c1
InChIInChI=1S/C12H12OS/c1-7-4-8(2)12-9(3)11(6-13)14-10(12)5-7/h4-6H,1-3H3
InChIKeyJJHJFSSHLKLAAV-UHFFFAOYSA-N
MW204.29 g/mol
LogP3.64
Rot. Bonds1

About 3,4,6-trimethyl-1-benzothiophene-2-carbaldehyde

3,4,6-trimethyl-1-benzothiophene-2-carbaldehyde (PubChem CID 130881878) has the molecular formula C12H12OS and a molecular weight of 204.29 g/mol. Its IUPAC name is 3,4,6-trimethyl-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name3,4,6-trimethyl-1-benzothiophene-2-carbaldehyde
PubChem CID130881878
Molecular FormulaC12H12OS
Molecular Weight204.29 g/mol
Exact Mass204.06
IUPAC Name3,4,6-trimethyl-1-benzothiophene-2-carbaldehyde
SMILESCc1cc(C)c2c(C)c(C=O)sc2c1
InChIInChI=1S/C12H12OS/c1-7-4-8(2)12-9(3)11(6-13)14-10(12)5-7/h4-6H,1-3H3
InChIKeyJJHJFSSHLKLAAV-UHFFFAOYSA-N
XLogP3.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 53.64
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 3,4,6-trimethyl-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 3,4,6-trimethyl-1-benzothiophene-2-carbaldehyde (CID 130881878) is 3,4,6-trimethyl-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 3,4,6-trimethyl-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 3,4,6-trimethyl-1-benzothiophene-2-carbaldehyde is Cc1cc(C)c2c(C)c(C=O)sc2c1.
What is the InChIKey of 3,4,6-trimethyl-1-benzothiophene-2-carbaldehyde?
The InChIKey is JJHJFSSHLKLAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12OS/c1-7-4-8(2)12-9(3)11(6-13)14-10(12)5-7/h4-6H,1-3H3.
What are the key properties of 3,4,6-trimethyl-1-benzothiophene-2-carbaldehyde?
3,4,6-trimethyl-1-benzothiophene-2-carbaldehyde has a molecular weight of 204.29 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trimethyl-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 130881878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).