6-ethyl-3-methyl-1-benzothiophene-7-carbaldehyde

C12H12OS — CID 130913484

IUPAC6-ethyl-3-methyl-1-benzothiophene-7-carbaldehyde
SMILESCCc1ccc2c(C)csc2c1C=O
InChIInChI=1S/C12H12OS/c1-3-9-4-5-10-8(2)7-14-12(10)11(9)6-13/h4-7H,3H2,1-2H3
InChIKeyIJCXIDNACLYLFP-UHFFFAOYSA-N
MW204.29 g/mol
LogP3.58
Rot. Bonds2

About 6-ethyl-3-methyl-1-benzothiophene-7-carbaldehyde

6-ethyl-3-methyl-1-benzothiophene-7-carbaldehyde (PubChem CID 130913484) has the molecular formula C12H12OS and a molecular weight of 204.29 g/mol. Its IUPAC name is 6-ethyl-3-methyl-1-benzothiophene-7-carbaldehyde.

Molecular Properties

Compound Name6-ethyl-3-methyl-1-benzothiophene-7-carbaldehyde
PubChem CID130913484
Molecular FormulaC12H12OS
Molecular Weight204.29 g/mol
Exact Mass204.06
IUPAC Name6-ethyl-3-methyl-1-benzothiophene-7-carbaldehyde
SMILESCCc1ccc2c(C)csc2c1C=O
InChIInChI=1S/C12H12OS/c1-3-9-4-5-10-8(2)7-14-12(10)11(9)6-13/h4-7H,3H2,1-2H3
InChIKeyIJCXIDNACLYLFP-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

6-(hydroxymethyl)-3-methyl-1-benzothiophene-7-carbaldehyde
CID 130914822
7-chloro-6-ethyl-3-methyl-1-benzothiophene
CID 91881894
3-amino-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde
CID 130901235
5-ethyl-3-methyl-1-benzothiophene-7-carbaldehyde
CID 130854642
6-(hydroxymethyl)-3-methyl-1-benzothiophen-7-ol
CID 131138081
3-ethyl-7-fluoro-1-benzothiophene-6-carbaldehyde
CID 131218775
ethane;2-ethylnaphthalene-1-carbaldehyde
CID 91261169
4-methyl-2-(2-methylpropyl)thiophene-3-carbaldehyde
CID 82407562
2-ethyl-6-methylbenzaldehyde;1,4-xylene
CID 143282659
2-ethyl-5,7-difluoronaphthalene-1-carbaldehyde
CID 86627294
3-ethyl-6-methyl-1-benzothiophene-7-carbonitrile
CID 131080417
7-(bromomethyl)-3-methyl-1-benzothiophene
CID 14780499

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-methyl-1-benzothiophene-7-carbaldehyde?
The IUPAC name of 6-ethyl-3-methyl-1-benzothiophene-7-carbaldehyde (CID 130913484) is 6-ethyl-3-methyl-1-benzothiophene-7-carbaldehyde.
What is the SMILES notation for 6-ethyl-3-methyl-1-benzothiophene-7-carbaldehyde?
The canonical SMILES for 6-ethyl-3-methyl-1-benzothiophene-7-carbaldehyde is CCc1ccc2c(C)csc2c1C=O.
What is the InChIKey of 6-ethyl-3-methyl-1-benzothiophene-7-carbaldehyde?
The InChIKey is IJCXIDNACLYLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12OS/c1-3-9-4-5-10-8(2)7-14-12(10)11(9)6-13/h4-7H,3H2,1-2H3.
What are the key properties of 6-ethyl-3-methyl-1-benzothiophene-7-carbaldehyde?
6-ethyl-3-methyl-1-benzothiophene-7-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 6-ethyl-3-methyl-1-benzothiophene-7-carbaldehyde is sourced from PubChem (CID 130913484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).