4-(2-isocyanophenyl)dibenzothiophene

C19H11NS — CID 170460075

IUPAC4-(2-isocyanophenyl)dibenzothiophene
SMILES[C-]#[N+]c1ccccc1-c1cccc2c1sc1ccccc12
InChIInChI=1S/C19H11NS/c1-20-17-11-4-2-7-13(17)15-9-6-10-16-14-8-3-5-12-18(14)21-19(15)16/h2-12H
InChIKeyWUOXARGOIJVSHX-UHFFFAOYSA-N
MW285.37 g/mol
LogP6.27
Rot. Bonds1

About 4-(2-isocyanophenyl)dibenzothiophene

4-(2-isocyanophenyl)dibenzothiophene (PubChem CID 170460075) has the molecular formula C19H11NS and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-(2-isocyanophenyl)dibenzothiophene.

Molecular Properties

Compound Name4-(2-isocyanophenyl)dibenzothiophene
PubChem CID170460075
Molecular FormulaC19H11NS
Molecular Weight285.37 g/mol
Exact Mass285.06
IUPAC Name4-(2-isocyanophenyl)dibenzothiophene
SMILES[C-]#[N+]c1ccccc1-c1cccc2c1sc1ccccc12
InChIInChI=1S/C19H11NS/c1-20-17-11-4-2-7-13(17)15-9-6-10-16-14-8-3-5-12-18(14)21-19(15)16/h2-12H
InChIKeyWUOXARGOIJVSHX-UHFFFAOYSA-N
XLogP6.27
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.37
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-dibenzothiophen-4-ylaniline
CID 58050240
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 118439385
4-(4-methylphenyl)dibenzothiophene;methylphosphane
CID 142353145
3-[3-[6-(2-isocyanophenyl)dibenzothiophen-4-yl]-5-pyridin-3-ylphenyl]pyridine
CID 171761284
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;ethane
CID 144600989
9-(8-dibenzothiophen-4-yl-6-isocyanodibenzothiophen-4-yl)carbazole
CID 160573868
2,5-bis(2-dibenzothiophen-4-ylphenyl)-1,3,4-oxadiazole
CID 70332107
4-(2-bromo-3-chlorophenyl)dibenzothiophene
CID 129023068
4-(15-dibenzothiophen-4-yl-3-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene
CID 134428975
4-(9,10-diphenylanthracen-1-yl)dibenzothiophene
CID 58323324
4-[4-(3,5-diphenylphenyl)naphthalen-1-yl]dibenzothiophene
CID 59133620

Frequently Asked Questions

What is the IUPAC name of 4-(2-isocyanophenyl)dibenzothiophene?
The IUPAC name of 4-(2-isocyanophenyl)dibenzothiophene (CID 170460075) is 4-(2-isocyanophenyl)dibenzothiophene.
What is the SMILES notation for 4-(2-isocyanophenyl)dibenzothiophene?
The canonical SMILES for 4-(2-isocyanophenyl)dibenzothiophene is [C-]#[N+]c1ccccc1-c1cccc2c1sc1ccccc12.
What is the InChIKey of 4-(2-isocyanophenyl)dibenzothiophene?
The InChIKey is WUOXARGOIJVSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11NS/c1-20-17-11-4-2-7-13(17)15-9-6-10-16-14-8-3-5-12-18(14)21-19(15)16/h2-12H.
What are the key properties of 4-(2-isocyanophenyl)dibenzothiophene?
4-(2-isocyanophenyl)dibenzothiophene has a molecular weight of 285.37 g/mol, XLogP of 6.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-isocyanophenyl)dibenzothiophene is sourced from PubChem (CID 170460075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).