Dibenzothiophene
PubChem CID: 3023
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| Compound Synonyms | dibenzothiophene, 132-65-0, Diphenylene sulfide, Dibenzo[b,d]thiophene, 9-Thiafluorene, alpha-Thiafluorene, 2,2'-Biphenylylene sulfide, Dibenzothiophene [USAN], .alpha.-Thiafluorene, Dibenzo(b,d)thiophene, CCRIS 5307, [1,1'-Biphenyl]-2,2'-diyl sulfide, HSDB 7409, NSC 2843, NSC-2843, EINECS 205-072-9, UNII-Z3D4AJ1R48, MFCD00004969, (1,1'-Biphenyl)-2,2'-diyl sulfide, Z3D4AJ1R48, DTXSID0047741, CHEBI:23681, AI3-00043, Dibenzothiophene (USAN), DIBENZOTHIOPHENE [HSDB], DIBENZOTHIOPHENE [IARC], DTXCID0027725, NSC2843, NCGC00094646-01, a-thiafluorene, Dibenzothiophene 10 microg/mL in Acetonitrile, DIBENZOTHIOPHENE (IARC), C12H8S, Dibenzothiophene, analytical standard, (1,1'-Biphenyl)-2,2'-diyl sulphide, [1,1'-Biphenyl]-2,2'-diyl sulphide, CAS-132-65-0, Dibenzthiophene, 9Thiafluorene, alphaThiafluorene, Diphenylene sulphide, Dibenzothiophene-Sulfur, Spectrum_000926, [1,2'-diyl sulfide, Dibenzothiophene, 98%, Spectrum2_001011, Spectrum3_000383, Spectrum4_000504, Spectrum5_000863, 2,2'Biphenylylene sulfide, Dibenzothiophene, >=99%, Dibenzothiophene (Standard), SCHEMBL13294, BSPBio_002165, KBioGR_001047, KBioSS_001406, BIDD:GT0331, DivK1c_000393, SPECTRUM1500235, SPBio_001161, DIBENZOTHIOPHENE [INCI], CHEMBL219828, HMS501D15, HY-B0973R, KBio1_000393, KBio2_001406, KBio2_003974, KBio2_006542, KBio3_001385, NINDS_000393, HMS1920E12, HMS2091K22, HMS3652N11, Pharmakon1600-01500235, (1,1'Biphenyl)2,2'diyl sulfide, HY-B0973, Tox21_111308, Tox21_303415, CCG-40229, NSC756732, s4205, STK367232, AKOS000278427, Tox21_111308_1, AC-1025, CS-4462, FD05876, FD14022, NSC-756732, SB66387, IDI1_000393, NCGC00094646-02, NCGC00094646-03, NCGC00094646-04, NCGC00257449-01, AS-12976, SBI-0051339.P003, DB-042124, D0148, NS00003432, SW219819-1, EN300-20188, C20125, D03777, AB00051965_02, AB00051965_03, Dibenzothiophene, purified by sublimation, >=99%, Q544767, SR-05000002089, SR-05000002089-1, BRD-K46863940-001-04-7, BRD-K46863940-001-05-4, BRD-K46863940-001-06-2, Z104477204, 8-thiatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),3,5,10,12-hexaene, 205-072-9, 83R |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 28.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Deep Smiles | cccccc6)scc5cccc6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzothiophenes |
| Scaffold Graph Node Level | C1CCC2C(C1)SC1CCCCC12 |
| Classyfire Subclass | Dibenzothiophenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 170.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | dibenzothiophene |
| Class | Benzothiophenes |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.4 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Dibenzothiophenes |
| Gsk 4 400 Rule | False |
| Molecular Formula | C12H8S |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)sc1ccccc12 |
| Inchi Key | IYYZUPMFVPLQIF-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 9-Thiafluorene, [1,1'-Biphenyl]-2,2'-diyl sulfide, alpha-Thiafluorene, Diphenylene sulfide, [1,1'-Biphenyl]-2,2'-diyl sulphide, a-Thiafluorene, Α-thiafluorene, Diphenylene sulphide, dibenzothiophene |
| Esol Class | Moderately soluble |
| Functional Groups | csc |
| Compound Name | Dibenzothiophene |
| Kingdom | Organic compounds |
| Exact Mass | 184.035 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.035 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 184.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H |
| Smiles | C1=CC=C2C(=C1)C3=CC=CC=C3S2 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Dibenzothiophenes |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Palustre (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700020