2-(6-methyldibenzothiophen-1-yl)acetaldehyde

C15H12OS — CID 13128340

IUPAC2-(6-methyldibenzothiophen-1-yl)acetaldehyde
SMILESCc1cccc2c1sc1cccc(CC=O)c12
InChIInChI=1S/C15H12OS/c1-10-4-2-6-12-14-11(8-9-16)5-3-7-13(14)17-15(10)12/h2-7,9H,8H2,1H3
InChIKeyKKTWETDIBHIWFF-UHFFFAOYSA-N
MW240.33 g/mol
LogP4.10
Rot. Bonds2

About 2-(6-methyldibenzothiophen-1-yl)acetaldehyde

2-(6-methyldibenzothiophen-1-yl)acetaldehyde (PubChem CID 13128340) has the molecular formula C15H12OS and a molecular weight of 240.33 g/mol. Its IUPAC name is 2-(6-methyldibenzothiophen-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(6-methyldibenzothiophen-1-yl)acetaldehyde
PubChem CID13128340
Molecular FormulaC15H12OS
Molecular Weight240.33 g/mol
Exact Mass240.06
IUPAC Name2-(6-methyldibenzothiophen-1-yl)acetaldehyde
SMILESCc1cccc2c1sc1cccc(CC=O)c12
InChIInChI=1S/C15H12OS/c1-10-4-2-6-12-14-11(8-9-16)5-3-7-13(14)17-15(10)12/h2-7,9H,8H2,1H3
InChIKeyKKTWETDIBHIWFF-UHFFFAOYSA-N
XLogP4.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 54.10
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

2-(4-methyl-1-benzothiophen-2-yl)acetaldehyde
CID 117194333
2-(3-bromo-2-methyl-1-benzothiophen-7-yl)acetaldehyde
CID 87714844
1-ethyl-2,5-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 158383922
1-methyldibenzothiophene
CID 23839
2-(2-chloro-3-methylphenyl)acetaldehyde
CID 59259547
4,6-dimethyldibenzothiophene
CID 161055331
2-[2-(2,6-dimethylphenyl)phenyl]acetaldehyde
CID 87769884
ethane;4-ethyldibenzothiophene
CID 123227550
4,5-dimethylthioxanthen-9-one
CID 10800095
5-methyl-1H-[1]benzothiolo[3,2-b]pyrrole-2-carbaldehyde
CID 115007433
2-(1,4-dimethylindol-3-yl)acetaldehyde
CID 117194756
3-ethyl-7-methyl-1-benzothiophene-2-carbaldehyde
CID 131124494

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyldibenzothiophen-1-yl)acetaldehyde?
The IUPAC name of 2-(6-methyldibenzothiophen-1-yl)acetaldehyde (CID 13128340) is 2-(6-methyldibenzothiophen-1-yl)acetaldehyde.
What is the SMILES notation for 2-(6-methyldibenzothiophen-1-yl)acetaldehyde?
The canonical SMILES for 2-(6-methyldibenzothiophen-1-yl)acetaldehyde is Cc1cccc2c1sc1cccc(CC=O)c12.
What is the InChIKey of 2-(6-methyldibenzothiophen-1-yl)acetaldehyde?
The InChIKey is KKTWETDIBHIWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12OS/c1-10-4-2-6-12-14-11(8-9-16)5-3-7-13(14)17-15(10)12/h2-7,9H,8H2,1H3.
What are the key properties of 2-(6-methyldibenzothiophen-1-yl)acetaldehyde?
2-(6-methyldibenzothiophen-1-yl)acetaldehyde has a molecular weight of 240.33 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyldibenzothiophen-1-yl)acetaldehyde is sourced from PubChem (CID 13128340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).