dibenzo-p-dioxin;phenoxathiine;thianthrene

C36H24O3S3 — CID 159455407

IUPACdibenzo-p-dioxin;phenoxathiine;thianthrene
SMILESc1ccc2c(c1)Oc1ccccc1O2.c1ccc2c(c1)Oc1ccccc1S2.c1ccc2c(c1)Sc1ccccc1S2
InChIInChI=1S/C12H8O2.C12H8OS.C12H8S2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h3*1-8H
InChIKeyLTXGKSSBWOJHLN-UHFFFAOYSA-N
MW600.79 g/mol
LogP11.83
Rot. Bonds

About dibenzo-p-dioxin;phenoxathiine;thianthrene

dibenzo-p-dioxin;phenoxathiine;thianthrene (PubChem CID 159455407) has the molecular formula C36H24O3S3 and a molecular weight of 600.79 g/mol. Its IUPAC name is dibenzo-p-dioxin;phenoxathiine;thianthrene.

Molecular Properties

Compound Namedibenzo-p-dioxin;phenoxathiine;thianthrene
PubChem CID159455407
Molecular FormulaC36H24O3S3
Molecular Weight600.79 g/mol
Exact Mass600.09
IUPAC Namedibenzo-p-dioxin;phenoxathiine;thianthrene
SMILESc1ccc2c(c1)Oc1ccccc1O2.c1ccc2c(c1)Oc1ccccc1S2.c1ccc2c(c1)Sc1ccccc1S2
InChIInChI=1S/C12H8O2.C12H8OS.C12H8S2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h3*1-8H
InChIKeyLTXGKSSBWOJHLN-UHFFFAOYSA-N
XLogP11.83
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.79
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dibenzo-p-dioxin;phenoxathiine;thianthrene 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

Diphenoxyphenyl sulfone
CID 53920732
5-(4-Phenoxyphenyl)thianthren-5-ium
CID 59754814
1-Thianthren-1-yloxythianthrene
CID 167435101
13,27-Dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene
CID 139175708
13,27-Dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene
CID 139175709
10-(2-Phenoxathiin-10-ium-10-ylcyclohexyl)phenoxathiin-10-ium diperchlorate
CID 176441660
4,6-Bis(diphenylphosphino)phenoxathiine
CID 15815654
1-Phenylsulfanyl-2-(2-phenylsulfanylphenoxy)benzene
CID 19733989
1-(Benzenesulfonyl)-2,3-diphenoxybenzene
CID 19784589
1-Phenoxythianthrene
CID 19906708
2,7-Diphenoxythianthrene
CID 19906714
3-(2,3-Dihydro-1,4-benzodithiin-3-yl)-2,3-dihydro-1,4-benzodioxine
CID 20221481

Frequently Asked Questions

What is the IUPAC name of dibenzo-p-dioxin;phenoxathiine;thianthrene?
The IUPAC name of dibenzo-p-dioxin;phenoxathiine;thianthrene (CID 159455407) is dibenzo-p-dioxin;phenoxathiine;thianthrene.
What is the SMILES notation for dibenzo-p-dioxin;phenoxathiine;thianthrene?
The canonical SMILES for dibenzo-p-dioxin;phenoxathiine;thianthrene is c1ccc2c(c1)Oc1ccccc1O2.c1ccc2c(c1)Oc1ccccc1S2.c1ccc2c(c1)Sc1ccccc1S2.
What is the InChIKey of dibenzo-p-dioxin;phenoxathiine;thianthrene?
The InChIKey is LTXGKSSBWOJHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O2.C12H8OS.C12H8S2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h3*1-8H.
What are the key properties of dibenzo-p-dioxin;phenoxathiine;thianthrene?
dibenzo-p-dioxin;phenoxathiine;thianthrene has a molecular weight of 600.79 g/mol, XLogP of 11.83, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzo-p-dioxin;phenoxathiine;thianthrene is sourced from PubChem (CID 159455407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).