2-(4-octylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole

C26H26S3 — CID 90049087

IUPAC2-(4-octylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCCCCCCCCc1csc(-c2ccc3c(c2)sc2c4ccccc4sc32)c1
InChIInChI=1S/C26H26S3/c1-2-3-4-5-6-7-10-18-15-23(27-17-18)19-13-14-21-24(16-19)29-25-20-11-8-9-12-22(20)28-26(21)25/h8-9,11-17H,2-7,10H2,1H3
InChIKeyYDHLXRVUIIHKRE-UHFFFAOYSA-N
MW434.70 g/mol
LogP9.90
Rot. Bonds8

About 2-(4-octylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole

2-(4-octylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole (PubChem CID 90049087) has the molecular formula C26H26S3 and a molecular weight of 434.70 g/mol. Its IUPAC name is 2-(4-octylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole.

Molecular Properties

Compound Name2-(4-octylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID90049087
Molecular FormulaC26H26S3
Molecular Weight434.70 g/mol
Exact Mass434.12
IUPAC Name2-(4-octylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCCCCCCCCc1csc(-c2ccc3c(c2)sc2c4ccccc4sc32)c1
InChIInChI=1S/C26H26S3/c1-2-3-4-5-6-7-10-18-15-23(27-17-18)19-13-14-21-24(16-19)29-25-20-11-8-9-12-22(20)28-26(21)25/h8-9,11-17H,2-7,10H2,1H3
InChIKeyYDHLXRVUIIHKRE-UHFFFAOYSA-N
XLogP9.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.70
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-dodecylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049096
2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 67980792
2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049074
7-octyl-2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049058
4-hexyl-2-(4-methylphenyl)thiophene
CID 102312853
8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
CID 140541510
4-nonyl-2-(4-nonylthiophen-2-yl)thiophene
CID 139119009
15,36,57-tris-decyl-21,42,63-trithiahexadecacyclo[42.19.0.02,22.03,20.05,18.06,11.012,17.023,43.024,41.026,39.027,32.033,38.045,62.047,60.048,53.054,59]trihexaconta-1,3(20),4,6,8,10,12(17),13,15,18,22,24(41),25,27,29,31,33(38),34,36,39,43,45(62),46,48,50,52,54(59),55,57,60-triacontaene
CID 122469068
7-hexyl-2-(2-phenylethynyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 118227939
2-(16-nonadecyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl)-1H-imidazole
CID 90049106
4-(4-butylthiophen-2-yl)-11-(4-octylthiophen-2-yl)-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene
CID 130351900
2-(5-methylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 118333894

Frequently Asked Questions

What is the IUPAC name of 2-(4-octylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole?
The IUPAC name of 2-(4-octylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole (CID 90049087) is 2-(4-octylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole.
What is the SMILES notation for 2-(4-octylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole?
The canonical SMILES for 2-(4-octylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole is CCCCCCCCc1csc(-c2ccc3c(c2)sc2c4ccccc4sc32)c1.
What is the InChIKey of 2-(4-octylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole?
The InChIKey is YDHLXRVUIIHKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26S3/c1-2-3-4-5-6-7-10-18-15-23(27-17-18)19-13-14-21-24(16-19)29-25-20-11-8-9-12-22(20)28-26(21)25/h8-9,11-17H,2-7,10H2,1H3.
What are the key properties of 2-(4-octylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole?
2-(4-octylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole has a molecular weight of 434.70 g/mol, XLogP of 9.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-octylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole is sourced from PubChem (CID 90049087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).