3,8-dimethyldibenzothiophene-1-carbaldehyde

C15H12OS — CID 135053414

IUPAC3,8-dimethyldibenzothiophene-1-carbaldehyde
SMILESCc1cc(C=O)c2c(c1)sc1ccc(C)cc12
InChIInChI=1S/C15H12OS/c1-9-3-4-13-12(6-9)15-11(8-16)5-10(2)7-14(15)17-13/h3-8H,1-2H3
InChIKeyGRLVZYVNXFHDEG-UHFFFAOYSA-N
MW240.33 g/mol
LogP4.48
Rot. Bonds1

About 3,8-dimethyldibenzothiophene-1-carbaldehyde

3,8-dimethyldibenzothiophene-1-carbaldehyde (PubChem CID 135053414) has the molecular formula C15H12OS and a molecular weight of 240.33 g/mol. Its IUPAC name is 3,8-dimethyldibenzothiophene-1-carbaldehyde.

Molecular Properties

Compound Name3,8-dimethyldibenzothiophene-1-carbaldehyde
PubChem CID135053414
Molecular FormulaC15H12OS
Molecular Weight240.33 g/mol
Exact Mass240.06
IUPAC Name3,8-dimethyldibenzothiophene-1-carbaldehyde
SMILESCc1cc(C=O)c2c(c1)sc1ccc(C)cc12
InChIInChI=1S/C15H12OS/c1-9-3-4-13-12(6-9)15-11(8-16)5-10(2)7-14(15)17-13/h3-8H,1-2H3
InChIKeyGRLVZYVNXFHDEG-UHFFFAOYSA-N
XLogP4.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 54.48
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 3,8-dimethyldibenzothiophene-1-carbaldehyde?
The IUPAC name of 3,8-dimethyldibenzothiophene-1-carbaldehyde (CID 135053414) is 3,8-dimethyldibenzothiophene-1-carbaldehyde.
What is the SMILES notation for 3,8-dimethyldibenzothiophene-1-carbaldehyde?
The canonical SMILES for 3,8-dimethyldibenzothiophene-1-carbaldehyde is Cc1cc(C=O)c2c(c1)sc1ccc(C)cc12.
What is the InChIKey of 3,8-dimethyldibenzothiophene-1-carbaldehyde?
The InChIKey is GRLVZYVNXFHDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12OS/c1-9-3-4-13-12(6-9)15-11(8-16)5-10(2)7-14(15)17-13/h3-8H,1-2H3.
What are the key properties of 3,8-dimethyldibenzothiophene-1-carbaldehyde?
3,8-dimethyldibenzothiophene-1-carbaldehyde has a molecular weight of 240.33 g/mol, XLogP of 4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyldibenzothiophene-1-carbaldehyde is sourced from PubChem (CID 135053414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).