4,6-dimethyldibenzothiophene

C28H24S2 — CID 161055331

IUPAC4,6-dimethyldibenzothiophene
SMILESCc1cccc2c1sc1c(C)cccc12.Cc1cccc2c1sc1c(C)cccc12
InChIInChI=1S/2C14H12S/c2*1-9-5-3-7-11-12-8-4-6-10(2)14(12)15-13(9)11/h2*3-8H,1-2H3
InChIKeyUCRCDTHCRQNEPN-UHFFFAOYSA-N
MW424.63 g/mol
LogP9.34
Rot. Bonds

About 4,6-dimethyldibenzothiophene

4,6-dimethyldibenzothiophene (PubChem CID 161055331) has the molecular formula C28H24S2 and a molecular weight of 424.63 g/mol. Its IUPAC name is 4,6-dimethyldibenzothiophene.

Molecular Properties

Compound Name4,6-dimethyldibenzothiophene
PubChem CID161055331
Molecular FormulaC28H24S2
Molecular Weight424.63 g/mol
Exact Mass424.13
IUPAC Name4,6-dimethyldibenzothiophene
SMILESCc1cccc2c1sc1c(C)cccc12.Cc1cccc2c1sc1c(C)cccc12
InChIInChI=1S/2C14H12S/c2*1-9-5-3-7-11-12-8-4-6-10(2)14(12)15-13(9)11/h2*3-8H,1-2H3
InChIKeyUCRCDTHCRQNEPN-UHFFFAOYSA-N
XLogP9.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyldibenzothiophene?
The IUPAC name of 4,6-dimethyldibenzothiophene (CID 161055331) is 4,6-dimethyldibenzothiophene.
What is the SMILES notation for 4,6-dimethyldibenzothiophene?
The canonical SMILES for 4,6-dimethyldibenzothiophene is Cc1cccc2c1sc1c(C)cccc12.Cc1cccc2c1sc1c(C)cccc12.
What is the InChIKey of 4,6-dimethyldibenzothiophene?
The InChIKey is UCRCDTHCRQNEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H12S/c2*1-9-5-3-7-11-12-8-4-6-10(2)14(12)15-13(9)11/h2*3-8H,1-2H3.
What are the key properties of 4,6-dimethyldibenzothiophene?
4,6-dimethyldibenzothiophene has a molecular weight of 424.63 g/mol, XLogP of 9.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyldibenzothiophene is sourced from PubChem (CID 161055331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).