5-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4,5-bis(octylsulfanyl)-2-benzothiophen-1-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine

C36H46O4S5 — CID 101104625

IUPAC5-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4,5-bis(octylsulfanyl)-2-benzothiophen-1-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCCCCCCCCSc1ccc2c(-c3scc4c3OCCO4)sc(-c3scc4c3OCCO4)c2c1SCCCCCCCC
InChIInChI=1S/C36H46O4S5/c1-3-5-7-9-11-13-21-41-28-16-15-25-29(33(28)42-22-14-12-10-8-6-4-2)34(36-31-27(24-44-36)38-18-20-40-31)45-32(25)35-30-26(23-43-35)37-17-19-39-30/h15-16,23-24H,3-14,17-22H2,1-2H3
InChIKeyGCRADTPVGSBSEO-UHFFFAOYSA-N
MW703.10 g/mol
LogP12.81
Rot. Bonds18

About 5-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4,5-bis(octylsulfanyl)-2-benzothiophen-1-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine

5-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4,5-bis(octylsulfanyl)-2-benzothiophen-1-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 101104625) has the molecular formula C36H46O4S5 and a molecular weight of 703.10 g/mol. Its IUPAC name is 5-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4,5-bis(octylsulfanyl)-2-benzothiophen-1-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name5-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4,5-bis(octylsulfanyl)-2-benzothiophen-1-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID101104625
Molecular FormulaC36H46O4S5
Molecular Weight703.10 g/mol
Exact Mass702.20
IUPAC Name5-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4,5-bis(octylsulfanyl)-2-benzothiophen-1-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCCCCCCCCSc1ccc2c(-c3scc4c3OCCO4)sc(-c3scc4c3OCCO4)c2c1SCCCCCCCC
InChIInChI=1S/C36H46O4S5/c1-3-5-7-9-11-13-21-41-28-16-15-25-29(33(28)42-22-14-12-10-8-6-4-2)34(36-31-27(24-44-36)38-18-20-40-31)45-32(25)35-30-26(23-43-35)37-17-19-39-30/h15-16,23-24H,3-14,17-22H2,1-2H3
InChIKeyGCRADTPVGSBSEO-UHFFFAOYSA-N
XLogP12.81
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.10
LogP ≤ 512.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4,5-bis(octylsulfanyl)-2-benzothiophen-1-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4,5-bis(octylsulfanyl)-2-benzothiophen-1-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 5-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4,5-bis(octylsulfanyl)-2-benzothiophen-1-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 101104625) is 5-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4,5-bis(octylsulfanyl)-2-benzothiophen-1-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.
What is the SMILES notation for 5-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4,5-bis(octylsulfanyl)-2-benzothiophen-1-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 5-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4,5-bis(octylsulfanyl)-2-benzothiophen-1-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is CCCCCCCCSc1ccc2c(-c3scc4c3OCCO4)sc(-c3scc4c3OCCO4)c2c1SCCCCCCCC.
What is the InChIKey of 5-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4,5-bis(octylsulfanyl)-2-benzothiophen-1-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is GCRADTPVGSBSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O4S5/c1-3-5-7-9-11-13-21-41-28-16-15-25-29(33(28)42-22-14-12-10-8-6-4-2)34(36-31-27(24-44-36)38-18-20-40-31)45-32(25)35-30-26(23-43-35)37-17-19-39-30/h15-16,23-24H,3-14,17-22H2,1-2H3.
What are the key properties of 5-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4,5-bis(octylsulfanyl)-2-benzothiophen-1-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
5-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4,5-bis(octylsulfanyl)-2-benzothiophen-1-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine has a molecular weight of 703.10 g/mol, XLogP of 12.81, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4,5-bis(octylsulfanyl)-2-benzothiophen-1-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 101104625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).