2,7-dimethyl-1-benzothiophene-3-carbaldehyde

C11H10OS — CID 130787364

IUPAC2,7-dimethyl-1-benzothiophene-3-carbaldehyde
SMILESCc1sc2c(C)cccc2c1C=O
InChIInChI=1S/C11H10OS/c1-7-4-3-5-9-10(6-12)8(2)13-11(7)9/h3-6H,1-2H3
InChIKeyBEFBRFYMFSYSLV-UHFFFAOYSA-N
MW190.27 g/mol
LogP3.33
Rot. Bonds1

About 2,7-dimethyl-1-benzothiophene-3-carbaldehyde

2,7-dimethyl-1-benzothiophene-3-carbaldehyde (PubChem CID 130787364) has the molecular formula C11H10OS and a molecular weight of 190.27 g/mol. Its IUPAC name is 2,7-dimethyl-1-benzothiophene-3-carbaldehyde.

Molecular Properties

Compound Name2,7-dimethyl-1-benzothiophene-3-carbaldehyde
PubChem CID130787364
Molecular FormulaC11H10OS
Molecular Weight190.27 g/mol
Exact Mass190.05
IUPAC Name2,7-dimethyl-1-benzothiophene-3-carbaldehyde
SMILESCc1sc2c(C)cccc2c1C=O
InChIInChI=1S/C11H10OS/c1-7-4-3-5-9-10(6-12)8(2)13-11(7)9/h3-6H,1-2H3
InChIKeyBEFBRFYMFSYSLV-UHFFFAOYSA-N
XLogP3.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 53.33
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 2,7-dimethyl-1-benzothiophene-3-carbaldehyde?
The IUPAC name of 2,7-dimethyl-1-benzothiophene-3-carbaldehyde (CID 130787364) is 2,7-dimethyl-1-benzothiophene-3-carbaldehyde.
What is the SMILES notation for 2,7-dimethyl-1-benzothiophene-3-carbaldehyde?
The canonical SMILES for 2,7-dimethyl-1-benzothiophene-3-carbaldehyde is Cc1sc2c(C)cccc2c1C=O.
What is the InChIKey of 2,7-dimethyl-1-benzothiophene-3-carbaldehyde?
The InChIKey is BEFBRFYMFSYSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10OS/c1-7-4-3-5-9-10(6-12)8(2)13-11(7)9/h3-6H,1-2H3.
What are the key properties of 2,7-dimethyl-1-benzothiophene-3-carbaldehyde?
2,7-dimethyl-1-benzothiophene-3-carbaldehyde has a molecular weight of 190.27 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-1-benzothiophene-3-carbaldehyde is sourced from PubChem (CID 130787364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).