2-(4-octylphenyl)benzo[f][1]benzothiole

C26H28S — CID 90049112

IUPAC2-(4-octylphenyl)benzo[f][1]benzothiole
SMILESCCCCCCCCc1ccc(-c2cc3cc4ccccc4cc3s2)cc1
InChIInChI=1S/C26H28S/c1-2-3-4-5-6-7-10-20-13-15-21(16-14-20)25-19-24-17-22-11-8-9-12-23(22)18-26(24)27-25/h8-9,11-19H,2-7,10H2,1H3
InChIKeyDIRARGWIPKQIRN-UHFFFAOYSA-N
MW372.58 g/mol
LogP8.62
Rot. Bonds8

About 2-(4-octylphenyl)benzo[f][1]benzothiole

2-(4-octylphenyl)benzo[f][1]benzothiole (PubChem CID 90049112) has the molecular formula C26H28S and a molecular weight of 372.58 g/mol. Its IUPAC name is 2-(4-octylphenyl)benzo[f][1]benzothiole.

Molecular Properties

Compound Name2-(4-octylphenyl)benzo[f][1]benzothiole
PubChem CID90049112
Molecular FormulaC26H28S
Molecular Weight372.58 g/mol
Exact Mass372.19
IUPAC Name2-(4-octylphenyl)benzo[f][1]benzothiole
SMILESCCCCCCCCc1ccc(-c2cc3cc4ccccc4cc3s2)cc1
InChIInChI=1S/C26H28S/c1-2-3-4-5-6-7-10-20-13-15-21(16-14-20)25-19-24-17-22-11-8-9-12-23(22)18-26(24)27-25/h8-9,11-19H,2-7,10H2,1H3
InChIKeyDIRARGWIPKQIRN-UHFFFAOYSA-N
XLogP8.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.58
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-(4-dodecylphenyl)-17-phenyl-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene
CID 140749582
7-(4-decylphenyl)-[1]benzothiolo[5,6-f][1]benzothiole
CID 153456412
6,18-bis(4-dodecylphenyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
CID 58410984
2-(4-methylphenyl)-5-(4-octylphenyl)thieno[3,2-b]thiophene
CID 130318443
2-[2-methylsulfinyl-5-(4-pentylphenyl)phenyl]-6-phenylbenzo[f][1]benzothiole
CID 134205472
6,16-bis(4-decylphenyl)-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene;1-bromo-4-decylbenzene;6,16-dibromo-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene
CID 158613956
2-octylanthracene
CID 23131226
1-pentadecyl-4-phenylbenzene
CID 57166115
7-fluoro-2-(4-hexylphenyl)-5-methoxy-1-benzothiophene
CID 22450973
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
4-bromo-5-[4-bromo-2-(4-octylphenyl)-1,3-thiazol-5-yl]-2-(4-octylphenyl)-1,3-thiazole
CID 122363279
ethane;2-hexylnaphthalene
CID 142191207

Frequently Asked Questions

What is the IUPAC name of 2-(4-octylphenyl)benzo[f][1]benzothiole?
The IUPAC name of 2-(4-octylphenyl)benzo[f][1]benzothiole (CID 90049112) is 2-(4-octylphenyl)benzo[f][1]benzothiole.
What is the SMILES notation for 2-(4-octylphenyl)benzo[f][1]benzothiole?
The canonical SMILES for 2-(4-octylphenyl)benzo[f][1]benzothiole is CCCCCCCCc1ccc(-c2cc3cc4ccccc4cc3s2)cc1.
What is the InChIKey of 2-(4-octylphenyl)benzo[f][1]benzothiole?
The InChIKey is DIRARGWIPKQIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28S/c1-2-3-4-5-6-7-10-20-13-15-21(16-14-20)25-19-24-17-22-11-8-9-12-23(22)18-26(24)27-25/h8-9,11-19H,2-7,10H2,1H3.
What are the key properties of 2-(4-octylphenyl)benzo[f][1]benzothiole?
2-(4-octylphenyl)benzo[f][1]benzothiole has a molecular weight of 372.58 g/mol, XLogP of 8.62, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-octylphenyl)benzo[f][1]benzothiole is sourced from PubChem (CID 90049112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).