2,7-dioctyl-[1]benzothiolo[3,2-b][1]benzothiole

C30H40S2 — CID 59181286

IUPAC2,7-dioctyl-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCCCCCCCCc1ccc2c(c1)sc1c3ccc(CCCCCCCC)cc3sc21
InChIInChI=1S/C30H40S2/c1-3-5-7-9-11-13-15-23-17-19-25-27(21-23)31-30-26-20-18-24(22-28(26)32-29(25)30)16-14-12-10-8-6-4-2/h17-22H,3-16H2,1-2H3
InChIKeyYWIGIVGUASXDPK-UHFFFAOYSA-N
MW464.78 g/mol
LogP11.08
Rot. Bonds14

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

2,7-dioctyl-[1]benzothiolo[3,2-b][1]benzothiole (PubChem CID 59181286) has the molecular formula C30H40S2 and a molecular weight of 464.78 g/mol. Its IUPAC name is 2,7-dioctyl-[1]benzothiolo[3,2-b][1]benzothiole.

Molecular Properties

Compound Name2,7-dioctyl-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID59181286
Molecular FormulaC30H40S2
Molecular Weight464.78 g/mol
Exact Mass464.26
IUPAC Name2,7-dioctyl-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCCCCCCCCc1ccc2c(c1)sc1c3ccc(CCCCCCCC)cc3sc21
InChIInChI=1S/C30H40S2/c1-3-5-7-9-11-13-15-23-17-19-25-27(21-23)31-30-26-20-18-24(22-28(26)32-29(25)30)16-14-12-10-8-6-4-2/h17-22H,3-16H2,1-2H3
InChIKeyYWIGIVGUASXDPK-UHFFFAOYSA-N
XLogP11.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.78
LogP ≤ 511.08
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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Frequently Asked Questions

What is the IUPAC name of 2,7-dioctyl-[1]benzothiolo[3,2-b][1]benzothiole?
The IUPAC name of 2,7-dioctyl-[1]benzothiolo[3,2-b][1]benzothiole (CID 59181286) is 2,7-dioctyl-[1]benzothiolo[3,2-b][1]benzothiole.
What is the SMILES notation for 2,7-dioctyl-[1]benzothiolo[3,2-b][1]benzothiole?
The canonical SMILES for 2,7-dioctyl-[1]benzothiolo[3,2-b][1]benzothiole is CCCCCCCCc1ccc2c(c1)sc1c3ccc(CCCCCCCC)cc3sc21.
What is the InChIKey of 2,7-dioctyl-[1]benzothiolo[3,2-b][1]benzothiole?
The InChIKey is YWIGIVGUASXDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40S2/c1-3-5-7-9-11-13-15-23-17-19-25-27(21-23)31-30-26-20-18-24(22-28(26)32-29(25)30)16-14-12-10-8-6-4-2/h17-22H,3-16H2,1-2H3.
What are the key properties of 2,7-dioctyl-[1]benzothiolo[3,2-b][1]benzothiole?
2,7-dioctyl-[1]benzothiolo[3,2-b][1]benzothiole has a molecular weight of 464.78 g/mol, XLogP of 11.08, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dioctyl-[1]benzothiolo[3,2-b][1]benzothiole is sourced from PubChem (CID 59181286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).