2-(4-thieno[2,3-b][1]benzothiol-2-ylphenyl)thieno[2,3-b][1]benzothiole

C26H14S4 — CID 102139033

IUPAC2-(4-thieno[2,3-b][1]benzothiol-2-ylphenyl)thieno[2,3-b][1]benzothiole
SMILESc1ccc2c(c1)sc1sc(-c3ccc(-c4cc5c(s4)sc4ccccc45)cc3)cc12
InChIInChI=1S/C26H14S4/c1-3-7-21-17(5-1)19-13-23(29-25(19)27-21)15-9-11-16(12-10-15)24-14-20-18-6-2-4-8-22(18)28-26(20)30-24/h1-14H
InChIKeyBOCDHTKHUYYADS-UHFFFAOYSA-N
MW454.67 g/mol
LogP9.88
Rot. Bonds2

About 2-(4-thieno[2,3-b][1]benzothiol-2-ylphenyl)thieno[2,3-b][1]benzothiole

2-(4-thieno[2,3-b][1]benzothiol-2-ylphenyl)thieno[2,3-b][1]benzothiole (PubChem CID 102139033) has the molecular formula C26H14S4 and a molecular weight of 454.67 g/mol. Its IUPAC name is 2-(4-thieno[2,3-b][1]benzothiol-2-ylphenyl)thieno[2,3-b][1]benzothiole.

Molecular Properties

Compound Name2-(4-thieno[2,3-b][1]benzothiol-2-ylphenyl)thieno[2,3-b][1]benzothiole
PubChem CID102139033
Molecular FormulaC26H14S4
Molecular Weight454.67 g/mol
Exact Mass454.00
IUPAC Name2-(4-thieno[2,3-b][1]benzothiol-2-ylphenyl)thieno[2,3-b][1]benzothiole
SMILESc1ccc2c(c1)sc1sc(-c3ccc(-c4cc5c(s4)sc4ccccc45)cc3)cc12
InChIInChI=1S/C26H14S4/c1-3-7-21-17(5-1)19-13-23(29-25(19)27-21)15-9-11-16(12-10-15)24-14-20-18-6-2-4-8-22(18)28-26(20)30-24/h1-14H
InChIKeyBOCDHTKHUYYADS-UHFFFAOYSA-N
XLogP9.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.67
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 118439385
2-phenyl-1-benzothiophen-4-ol
CID 154289453
dibenzothiophene;methane
CID 162233710
3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene
CID 149009096
[1]benzothiolo[2,3-b][1]benzothiole
CID 683562
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;ethane
CID 144600989
2-[10-[3-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]anthracen-9-yl]dibenzothiophene
CID 153438373
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
CID 90295288
2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene
CID 118490703
bis(dibenzothiophene);ethane
CID 143921746

Frequently Asked Questions

What is the IUPAC name of 2-(4-thieno[2,3-b][1]benzothiol-2-ylphenyl)thieno[2,3-b][1]benzothiole?
The IUPAC name of 2-(4-thieno[2,3-b][1]benzothiol-2-ylphenyl)thieno[2,3-b][1]benzothiole (CID 102139033) is 2-(4-thieno[2,3-b][1]benzothiol-2-ylphenyl)thieno[2,3-b][1]benzothiole.
What is the SMILES notation for 2-(4-thieno[2,3-b][1]benzothiol-2-ylphenyl)thieno[2,3-b][1]benzothiole?
The canonical SMILES for 2-(4-thieno[2,3-b][1]benzothiol-2-ylphenyl)thieno[2,3-b][1]benzothiole is c1ccc2c(c1)sc1sc(-c3ccc(-c4cc5c(s4)sc4ccccc45)cc3)cc12.
What is the InChIKey of 2-(4-thieno[2,3-b][1]benzothiol-2-ylphenyl)thieno[2,3-b][1]benzothiole?
The InChIKey is BOCDHTKHUYYADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14S4/c1-3-7-21-17(5-1)19-13-23(29-25(19)27-21)15-9-11-16(12-10-15)24-14-20-18-6-2-4-8-22(18)28-26(20)30-24/h1-14H.
What are the key properties of 2-(4-thieno[2,3-b][1]benzothiol-2-ylphenyl)thieno[2,3-b][1]benzothiole?
2-(4-thieno[2,3-b][1]benzothiol-2-ylphenyl)thieno[2,3-b][1]benzothiole has a molecular weight of 454.67 g/mol, XLogP of 9.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-thieno[2,3-b][1]benzothiol-2-ylphenyl)thieno[2,3-b][1]benzothiole is sourced from PubChem (CID 102139033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).