1-(2-chloro-3,4,5,6-tetradeuteriophenyl)dibenzothiophene

C18H11ClS — CID 176583173

IUPAC1-(2-chloro-3,4,5,6-tetradeuteriophenyl)dibenzothiophene
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3sc4ccccc4c23)c(Cl)c1[2H]
InChIInChI=1S/C18H11ClS/c19-15-9-3-1-6-12(15)13-8-5-11-17-18(13)14-7-2-4-10-16(14)20-17/h1-11H/i1D,3D,6D,9D
InChIKeyXHDSLPQXYLYNGH-JAIHYKQQSA-N
MW298.83 g/mol
LogP6.37
Rot. Bonds1

About 1-(2-chloro-3,4,5,6-tetradeuteriophenyl)dibenzothiophene

1-(2-chloro-3,4,5,6-tetradeuteriophenyl)dibenzothiophene (PubChem CID 176583173) has the molecular formula C18H11ClS and a molecular weight of 298.83 g/mol. Its IUPAC name is 1-(2-chloro-3,4,5,6-tetradeuteriophenyl)dibenzothiophene.

Molecular Properties

Compound Name1-(2-chloro-3,4,5,6-tetradeuteriophenyl)dibenzothiophene
PubChem CID176583173
Molecular FormulaC18H11ClS
Molecular Weight298.83 g/mol
Exact Mass298.05
IUPAC Name1-(2-chloro-3,4,5,6-tetradeuteriophenyl)dibenzothiophene
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3sc4ccccc4c23)c(Cl)c1[2H]
InChIInChI=1S/C18H11ClS/c19-15-9-3-1-6-12(15)13-8-5-11-17-18(13)14-7-2-4-10-16(14)20-17/h1-11H/i1D,3D,6D,9D
InChIKeyXHDSLPQXYLYNGH-JAIHYKQQSA-N
XLogP6.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.83
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(2-chloro-3,4,5,6-tetradeuteriophenyl)dibenzothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-phenyldibenzothiophene;hydrobromide
CID 174679709
1-(4-methylnaphthalen-1-yl)dibenzothiophene
CID 156896766
1,2,3,4,5,6,7,8-octadeuterio-9-[4-(3-dibenzothiophen-1-ylphenyl)-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]carbazole
CID 177267764
2-(6-chloro-2,4,7,8-tetradeuteriodibenzofuran-1-yl)-4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 171587108
1-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]dibenzothiophene
CID 153436518
6-chloro-1-(2-phenylphenyl)dibenzothiophene
CID 176630481
1-(3-chloro-5-phenylphenyl)dibenzothiophene
CID 175911263
1-[5-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-nitrophenyl]dibenzothiophene
CID 169289739
2-carbazol-9-yl-6-dibenzothiophen-1-yl-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
CID 170532855
9-[4-(2-carbazol-9-yl-6-dibenzothiophen-1-ylphenyl)-6-(1,2,3,4-tetradeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-1,2,3,4-tetradeuteriocarbazole
CID 171578172
7-chloro-1-naphthalen-1-yldibenzothiophene
CID 166055459
22,44-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10,32-dithia-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.011,16.028,40.031,39.033,38.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),11,13,15,19(46),20,22,25,28(40),29,31(39),33,35,37,41(45),42-henicosaene
CID 169289546

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3,4,5,6-tetradeuteriophenyl)dibenzothiophene?
The IUPAC name of 1-(2-chloro-3,4,5,6-tetradeuteriophenyl)dibenzothiophene (CID 176583173) is 1-(2-chloro-3,4,5,6-tetradeuteriophenyl)dibenzothiophene.
What is the SMILES notation for 1-(2-chloro-3,4,5,6-tetradeuteriophenyl)dibenzothiophene?
The canonical SMILES for 1-(2-chloro-3,4,5,6-tetradeuteriophenyl)dibenzothiophene is [2H]c1c([2H])c([2H])c(-c2cccc3sc4ccccc4c23)c(Cl)c1[2H].
What is the InChIKey of 1-(2-chloro-3,4,5,6-tetradeuteriophenyl)dibenzothiophene?
The InChIKey is XHDSLPQXYLYNGH-JAIHYKQQSA-N. The full InChI is InChI=1S/C18H11ClS/c19-15-9-3-1-6-12(15)13-8-5-11-17-18(13)14-7-2-4-10-16(14)20-17/h1-11H/i1D,3D,6D,9D.
What are the key properties of 1-(2-chloro-3,4,5,6-tetradeuteriophenyl)dibenzothiophene?
1-(2-chloro-3,4,5,6-tetradeuteriophenyl)dibenzothiophene has a molecular weight of 298.83 g/mol, XLogP of 6.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3,4,5,6-tetradeuteriophenyl)dibenzothiophene is sourced from PubChem (CID 176583173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).