3-(7-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)dibenzothiophene

C22H14S3 — CID 58568199

IUPAC3-(7-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)dibenzothiophene
SMILESCC1(c2ccc3c(c2)sc2ccccc23)c2ccsc2-c2sccc21
InChIInChI=1S/C22H14S3/c1-22(16-8-10-23-20(16)21-17(22)9-11-24-21)13-6-7-15-14-4-2-3-5-18(14)25-19(15)12-13/h2-12H,1H3
InChIKeyDRHIXIJJOKNKQJ-UHFFFAOYSA-N
MW374.56 g/mol
LogP7.51
Rot. Bonds1

About 3-(7-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)dibenzothiophene

3-(7-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)dibenzothiophene (PubChem CID 58568199) has the molecular formula C22H14S3 and a molecular weight of 374.56 g/mol. Its IUPAC name is 3-(7-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)dibenzothiophene.

Molecular Properties

Compound Name3-(7-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)dibenzothiophene
PubChem CID58568199
Molecular FormulaC22H14S3
Molecular Weight374.56 g/mol
Exact Mass374.03
IUPAC Name3-(7-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)dibenzothiophene
SMILESCC1(c2ccc3c(c2)sc2ccccc23)c2ccsc2-c2sccc21
InChIInChI=1S/C22H14S3/c1-22(16-8-10-23-20(16)21-17(22)9-11-24-21)13-6-7-15-14-4-2-3-5-18(14)25-19(15)12-13/h2-12H,1H3
InChIKeyDRHIXIJJOKNKQJ-UHFFFAOYSA-N
XLogP7.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.56
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

bis(dibenzothiophene);ethane
CID 143921746
7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiole
CID 169030116
thieno[3,2-b][1]benzothiole
CID 605457
dibenzothiophene;methane
CID 162233710
3-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 134387503
3-iododibenzothiophene
CID 86150547
dibenzothiophene;ethane;molecular hydrogen
CID 145320534
4-(4-dibenzothiophen-3-ylphenyl)-6-[3-[4-(9-methylfluoren-9-yl)phenyl]phenyl]-2-phenylpyrimidine
CID 171602759
9-dibenzothiophen-2-yl-9-methyl-N,N-bis(4-phenylphenyl)fluoren-2-amine
CID 122593326
8,9-diiodo-5,15,25-trithiaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2,4(12),6,8,10,13,17,19,21,23,26-dodecaene
CID 166787448
2,4-di(dibenzothiophen-3-yl)-6-methyl-1,3,5-triazine
CID 155603296
3-dibenzothiophen-3-yl-1-azabicyclo[2.2.2]octan-3-ol
CID 139688679

Frequently Asked Questions

What is the IUPAC name of 3-(7-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)dibenzothiophene?
The IUPAC name of 3-(7-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)dibenzothiophene (CID 58568199) is 3-(7-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)dibenzothiophene.
What is the SMILES notation for 3-(7-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)dibenzothiophene?
The canonical SMILES for 3-(7-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)dibenzothiophene is CC1(c2ccc3c(c2)sc2ccccc23)c2ccsc2-c2sccc21.
What is the InChIKey of 3-(7-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)dibenzothiophene?
The InChIKey is DRHIXIJJOKNKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14S3/c1-22(16-8-10-23-20(16)21-17(22)9-11-24-21)13-6-7-15-14-4-2-3-5-18(14)25-19(15)12-13/h2-12H,1H3.
What are the key properties of 3-(7-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)dibenzothiophene?
3-(7-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)dibenzothiophene has a molecular weight of 374.56 g/mol, XLogP of 7.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)dibenzothiophene is sourced from PubChem (CID 58568199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).