1,9-dideuterio-4-methyl-3-phenyldibenzothiophene

C19H14S — CID 172513626

IUPAC1,9-dideuterio-4-methyl-3-phenyldibenzothiophene
SMILES[2H]c1cccc2sc3c(C)c(-c4ccccc4)cc([2H])c3c12
InChIInChI=1S/C19H14S/c1-13-15(14-7-3-2-4-8-14)11-12-17-16-9-5-6-10-18(16)20-19(13)17/h2-12H,1H3/i9D,12D
InChIKeyLSVABUQSSARSAU-XVMAHGMYSA-N
MW276.40 g/mol
LogP6.03
Rot. Bonds1

About 1,9-dideuterio-4-methyl-3-phenyldibenzothiophene

1,9-dideuterio-4-methyl-3-phenyldibenzothiophene (PubChem CID 172513626) has the molecular formula C19H14S and a molecular weight of 276.40 g/mol. Its IUPAC name is 1,9-dideuterio-4-methyl-3-phenyldibenzothiophene.

Molecular Properties

Compound Name1,9-dideuterio-4-methyl-3-phenyldibenzothiophene
PubChem CID172513626
Molecular FormulaC19H14S
Molecular Weight276.40 g/mol
Exact Mass276.09
IUPAC Name1,9-dideuterio-4-methyl-3-phenyldibenzothiophene
SMILES[2H]c1cccc2sc3c(C)c(-c4ccccc4)cc([2H])c3c12
InChIInChI=1S/C19H14S/c1-13-15(14-7-3-2-4-8-14)11-12-17-16-9-5-6-10-18(16)20-19(13)17/h2-12H,1H3/i9D,12D
InChIKeyLSVABUQSSARSAU-XVMAHGMYSA-N
XLogP6.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.40
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,9-dideuterio-4-methyl-3-phenyldibenzothiophene?
The IUPAC name of 1,9-dideuterio-4-methyl-3-phenyldibenzothiophene (CID 172513626) is 1,9-dideuterio-4-methyl-3-phenyldibenzothiophene.
What is the SMILES notation for 1,9-dideuterio-4-methyl-3-phenyldibenzothiophene?
The canonical SMILES for 1,9-dideuterio-4-methyl-3-phenyldibenzothiophene is [2H]c1cccc2sc3c(C)c(-c4ccccc4)cc([2H])c3c12.
What is the InChIKey of 1,9-dideuterio-4-methyl-3-phenyldibenzothiophene?
The InChIKey is LSVABUQSSARSAU-XVMAHGMYSA-N. The full InChI is InChI=1S/C19H14S/c1-13-15(14-7-3-2-4-8-14)11-12-17-16-9-5-6-10-18(16)20-19(13)17/h2-12H,1H3/i9D,12D.
What are the key properties of 1,9-dideuterio-4-methyl-3-phenyldibenzothiophene?
1,9-dideuterio-4-methyl-3-phenyldibenzothiophene has a molecular weight of 276.40 g/mol, XLogP of 6.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dideuterio-4-methyl-3-phenyldibenzothiophene is sourced from PubChem (CID 172513626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).