3,6-dibromo-2,7-dioctoxy-9H-thioxanthene

C29H40Br2O2S — CID 58849598

IUPAC3,6-dibromo-2,7-dioctoxy-9H-thioxanthene
SMILESCCCCCCCCOc1cc2c(cc1Br)Sc1cc(Br)c(OCCCCCCCC)cc1C2
InChIInChI=1S/C29H40Br2O2S/c1-3-5-7-9-11-13-15-32-26-18-22-17-23-19-27(33-16-14-12-10-8-6-4-2)25(31)21-29(23)34-28(22)20-24(26)30/h18-21H,3-17H2,1-2H3
InChIKeyJBGMGPXQLFHBOM-UHFFFAOYSA-N
MW612.51 g/mol
LogP10.75
Rot. Bonds16

About 3,6-dibromo-2,7-dioctoxy-9H-thioxanthene

3,6-dibromo-2,7-dioctoxy-9H-thioxanthene (PubChem CID 58849598) has the molecular formula C29H40Br2O2S and a molecular weight of 612.51 g/mol. Its IUPAC name is 3,6-dibromo-2,7-dioctoxy-9H-thioxanthene.

Molecular Properties

Compound Name3,6-dibromo-2,7-dioctoxy-9H-thioxanthene
PubChem CID58849598
Molecular FormulaC29H40Br2O2S
Molecular Weight612.51 g/mol
Exact Mass610.11
IUPAC Name3,6-dibromo-2,7-dioctoxy-9H-thioxanthene
SMILESCCCCCCCCOc1cc2c(cc1Br)Sc1cc(Br)c(OCCCCCCCC)cc1C2
InChIInChI=1S/C29H40Br2O2S/c1-3-5-7-9-11-13-15-32-26-18-22-17-23-19-27(33-16-14-12-10-8-6-4-2)25(31)21-29(23)34-28(22)20-24(26)30/h18-21H,3-17H2,1-2H3
InChIKeyJBGMGPXQLFHBOM-UHFFFAOYSA-N
XLogP10.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.51
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,6-dibromo-2,7-dioctoxy-9H-thioxanthene 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

4,9,14,19,24,29,31,33,35,37,39,41-dodecaoctoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene
CID 56647445
1,4-dibromo-2,5-dihexoxybenzene;1,3,5-tribromobenzene
CID 161271933
2,6,10-tribromo-3,7,11-trihexoxytriphenylene
CID 88922830
1,2,4-tribromo-5-butoxybenzene
CID 101293487
1,2-dibromo-4,5-didecoxybenzene
CID 71339465
3,7-dibromo-2,8-dioctoxydibenzothiophene
CID 59835956
2,4-dibromo-1-heptoxybenzene
CID 101293515
2,4-dibromo-1-octoxybenzene
CID 101293529
5,11,17,23-tetrabromo-25,26,27,28-tetra(nonoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 122221662
2,3,6,7-tetradodecoxy-10H-anthracen-9-one
CID 137441076
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
5-bromo-4-hexoxypyridin-2-amine
CID 153440558

Frequently Asked Questions

What is the IUPAC name of 3,6-dibromo-2,7-dioctoxy-9H-thioxanthene?
The IUPAC name of 3,6-dibromo-2,7-dioctoxy-9H-thioxanthene (CID 58849598) is 3,6-dibromo-2,7-dioctoxy-9H-thioxanthene.
What is the SMILES notation for 3,6-dibromo-2,7-dioctoxy-9H-thioxanthene?
The canonical SMILES for 3,6-dibromo-2,7-dioctoxy-9H-thioxanthene is CCCCCCCCOc1cc2c(cc1Br)Sc1cc(Br)c(OCCCCCCCC)cc1C2.
What is the InChIKey of 3,6-dibromo-2,7-dioctoxy-9H-thioxanthene?
The InChIKey is JBGMGPXQLFHBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40Br2O2S/c1-3-5-7-9-11-13-15-32-26-18-22-17-23-19-27(33-16-14-12-10-8-6-4-2)25(31)21-29(23)34-28(22)20-24(26)30/h18-21H,3-17H2,1-2H3.
What are the key properties of 3,6-dibromo-2,7-dioctoxy-9H-thioxanthene?
3,6-dibromo-2,7-dioctoxy-9H-thioxanthene has a molecular weight of 612.51 g/mol, XLogP of 10.75, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromo-2,7-dioctoxy-9H-thioxanthene is sourced from PubChem (CID 58849598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).