3-ethyl-6-methyl-1-benzothiophene-2-carbaldehyde

C12H12OS — CID 131078285

IUPAC3-ethyl-6-methyl-1-benzothiophene-2-carbaldehyde
SMILESCCc1c(C=O)sc2cc(C)ccc12
InChIInChI=1S/C12H12OS/c1-3-9-10-5-4-8(2)6-11(10)14-12(9)7-13/h4-7H,3H2,1-2H3
InChIKeyYNJZLPMZMBGPEJ-UHFFFAOYSA-N
MW204.29 g/mol
LogP3.58
Rot. Bonds2

About 3-ethyl-6-methyl-1-benzothiophene-2-carbaldehyde

3-ethyl-6-methyl-1-benzothiophene-2-carbaldehyde (PubChem CID 131078285) has the molecular formula C12H12OS and a molecular weight of 204.29 g/mol. Its IUPAC name is 3-ethyl-6-methyl-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-ethyl-6-methyl-1-benzothiophene-2-carbaldehyde
PubChem CID131078285
Molecular FormulaC12H12OS
Molecular Weight204.29 g/mol
Exact Mass204.06
IUPAC Name3-ethyl-6-methyl-1-benzothiophene-2-carbaldehyde
SMILESCCc1c(C=O)sc2cc(C)ccc12
InChIInChI=1S/C12H12OS/c1-3-9-10-5-4-8(2)6-11(10)14-12(9)7-13/h4-7H,3H2,1-2H3
InChIKeyYNJZLPMZMBGPEJ-UHFFFAOYSA-N
XLogP3.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-1-benzothiophene-2-carbaldehyde
CID 82374273
3-ethyl-5-fluoro-1-benzothiophene-2-carbaldehyde
CID 130814481
3-ethylthieno[2,3-c]pyridine-2-carbaldehyde
CID 82374277
6-ethyl-3-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 130901424
3-ethyl-7-methyl-1-benzothiophene-2-carbaldehyde
CID 131124494
3-ethyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde
CID 131000569
3-ethylthieno[2,3-b]pyridine-2-carbaldehyde
CID 82374274
3-ethyl-6-methyl-1-benzothiophene
CID 142026591
6-bromo-3-methyl-1-benzothiophene-2-carbaldehyde
CID 58918001
6-chloro-3-methyl-1-benzothiophene-2-carbaldehyde
CID 118255758
3-(bromomethyl)-6-methyl-1-benzothiophen-2-ol
CID 130803678
6-methyl-1-benzothiophene-3-carbaldehyde
CID 82374207

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-methyl-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 3-ethyl-6-methyl-1-benzothiophene-2-carbaldehyde (CID 131078285) is 3-ethyl-6-methyl-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 3-ethyl-6-methyl-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 3-ethyl-6-methyl-1-benzothiophene-2-carbaldehyde is CCc1c(C=O)sc2cc(C)ccc12.
What is the InChIKey of 3-ethyl-6-methyl-1-benzothiophene-2-carbaldehyde?
The InChIKey is YNJZLPMZMBGPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12OS/c1-3-9-10-5-4-8(2)6-11(10)14-12(9)7-13/h4-7H,3H2,1-2H3.
What are the key properties of 3-ethyl-6-methyl-1-benzothiophene-2-carbaldehyde?
3-ethyl-6-methyl-1-benzothiophene-2-carbaldehyde has a molecular weight of 204.29 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-methyl-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 131078285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).