4-methyldibenzothiophene

C13H10S — CID 30364

IUPAC4-methyldibenzothiophene
SMILESCc1cccc2c1sc1ccccc12
InChIInChI=1S/C13H10S/c1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11/h2-8H,1H3
InChIKeyNICUQYHIOMMFGV-UHFFFAOYSA-N
MW198.29 g/mol
LogP4.36
Rot. Bonds

About 4-methyldibenzothiophene

4-methyldibenzothiophene (PubChem CID 30364) has the molecular formula C13H10S and a molecular weight of 198.29 g/mol. Its IUPAC name is 4-methyldibenzothiophene.

Molecular Properties

Compound Name4-methyldibenzothiophene
PubChem CID30364
Molecular FormulaC13H10S
Molecular Weight198.29 g/mol
Exact Mass198.05
IUPAC Name4-methyldibenzothiophene
SMILESCc1cccc2c1sc1ccccc12
InChIInChI=1S/C13H10S/c1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11/h2-8H,1H3
InChIKeyNICUQYHIOMMFGV-UHFFFAOYSA-N
XLogP4.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-methyldibenzothiophene?
The IUPAC name of 4-methyldibenzothiophene (CID 30364) is 4-methyldibenzothiophene.
What is the SMILES notation for 4-methyldibenzothiophene?
The canonical SMILES for 4-methyldibenzothiophene is Cc1cccc2c1sc1ccccc12.
What is the InChIKey of 4-methyldibenzothiophene?
The InChIKey is NICUQYHIOMMFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10S/c1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11/h2-8H,1H3.
What are the key properties of 4-methyldibenzothiophene?
4-methyldibenzothiophene has a molecular weight of 198.29 g/mol, XLogP of 4.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyldibenzothiophene is sourced from PubChem (CID 30364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).