7-octyl-2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole

C28H28S2 — CID 90049058

IUPAC7-octyl-2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCCCCCCCCc1ccc2c(c1)sc1c3ccc(-c4ccccc4)cc3sc21
InChIInChI=1S/C28H28S2/c1-2-3-4-5-6-8-11-20-14-16-23-25(18-20)29-28-24-17-15-22(19-26(24)30-27(23)28)21-12-9-7-10-13-21/h7,9-10,12-19H,2-6,8,11H2,1H3
InChIKeyJNKNXBSGHUYBAT-UHFFFAOYSA-N
MW428.67 g/mol
LogP9.84
Rot. Bonds8

About 7-octyl-2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole

7-octyl-2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole (PubChem CID 90049058) has the molecular formula C28H28S2 and a molecular weight of 428.67 g/mol. Its IUPAC name is 7-octyl-2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole.

Molecular Properties

Compound Name7-octyl-2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID90049058
Molecular FormulaC28H28S2
Molecular Weight428.67 g/mol
Exact Mass428.16
IUPAC Name7-octyl-2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCCCCCCCCc1ccc2c(c1)sc1c3ccc(-c4ccccc4)cc3sc21
InChIInChI=1S/C28H28S2/c1-2-3-4-5-6-8-11-20-14-16-23-25(18-20)29-28-24-17-15-22(19-26(24)30-27(23)28)21-12-9-7-10-13-21/h7,9-10,12-19H,2-6,8,11H2,1H3
InChIKeyJNKNXBSGHUYBAT-UHFFFAOYSA-N
XLogP9.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.67
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
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
7-hexyl-2-(2-phenylethynyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 118227939
2-(4-octylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049087
sodium;benzene;2,7-bis[4-(4-octylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole;N,N-diphenyl-4-[4-[7-(4-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]phenyl]aniline;7-[4-(4-methylphenyl)phenyl]-2-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 158585700
2-cyclohexa-1,3-dien-1-yl-7-decyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 118881601
chloro-[10-(7-hexyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)decyl]-dimethyl-λ4-sulfane
CID 145067958
1-pentadecyl-4-phenylbenzene
CID 57166115
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
8-octyl-3-phenylbenzo[c]cinnoline
CID 132938337
2-(10,11-dibromoundecyl)-7-hexyl-[1]benzothiolo[3,2-b][1]benzothiole;ethane
CID 145067963

Frequently Asked Questions

What is the IUPAC name of 7-octyl-2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole?
The IUPAC name of 7-octyl-2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole (CID 90049058) is 7-octyl-2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole.
What is the SMILES notation for 7-octyl-2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole?
The canonical SMILES for 7-octyl-2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole is CCCCCCCCc1ccc2c(c1)sc1c3ccc(-c4ccccc4)cc3sc21.
What is the InChIKey of 7-octyl-2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole?
The InChIKey is JNKNXBSGHUYBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28S2/c1-2-3-4-5-6-8-11-20-14-16-23-25(18-20)29-28-24-17-15-22(19-26(24)30-27(23)28)21-12-9-7-10-13-21/h7,9-10,12-19H,2-6,8,11H2,1H3.
What are the key properties of 7-octyl-2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole?
7-octyl-2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole has a molecular weight of 428.67 g/mol, XLogP of 9.84, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-octyl-2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole is sourced from PubChem (CID 90049058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).