2,5-bis(3-dodecylsulfanylphenyl)thieno[3,2-b]thiophene

C42H60S4 — CID 154058464

IUPAC2,5-bis(3-dodecylsulfanylphenyl)thieno[3,2-b]thiophene
SMILESCCCCCCCCCCCCSc1cccc(-c2cc3sc(-c4cccc(SCCCCCCCCCCCC)c4)cc3s2)c1
InChIInChI=1S/C42H60S4/c1-3-5-7-9-11-13-15-17-19-21-29-43-37-27-23-25-35(31-37)39-33-41-42(45-39)34-40(46-41)36-26-24-28-38(32-36)44-30-22-20-18-16-14-12-10-8-6-4-2/h23-28,31-34H,3-22,29-30H2,1-2H3
InChIKeyUWKJJCOSDXXSEB-UHFFFAOYSA-N
MW693.21 g/mol
LogP16.32
Rot. Bonds26

About 2,5-bis(3-dodecylsulfanylphenyl)thieno[3,2-b]thiophene

2,5-bis(3-dodecylsulfanylphenyl)thieno[3,2-b]thiophene (PubChem CID 154058464) has the molecular formula C42H60S4 and a molecular weight of 693.21 g/mol. Its IUPAC name is 2,5-bis(3-dodecylsulfanylphenyl)thieno[3,2-b]thiophene.

Molecular Properties

Compound Name2,5-bis(3-dodecylsulfanylphenyl)thieno[3,2-b]thiophene
PubChem CID154058464
Molecular FormulaC42H60S4
Molecular Weight693.21 g/mol
Exact Mass692.36
IUPAC Name2,5-bis(3-dodecylsulfanylphenyl)thieno[3,2-b]thiophene
SMILESCCCCCCCCCCCCSc1cccc(-c2cc3sc(-c4cccc(SCCCCCCCCCCCC)c4)cc3s2)c1
InChIInChI=1S/C42H60S4/c1-3-5-7-9-11-13-15-17-19-21-29-43-37-27-23-25-35(31-37)39-33-41-42(45-39)34-40(46-41)36-26-24-28-38(32-36)44-30-22-20-18-16-14-12-10-8-6-4-2/h23-28,31-34H,3-22,29-30H2,1-2H3
InChIKeyUWKJJCOSDXXSEB-UHFFFAOYSA-N
XLogP16.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.21
LogP ≤ 516.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,5-bis(3-dodecylsulfanylphenyl)thieno[3,2-b]thiophene?
The IUPAC name of 2,5-bis(3-dodecylsulfanylphenyl)thieno[3,2-b]thiophene (CID 154058464) is 2,5-bis(3-dodecylsulfanylphenyl)thieno[3,2-b]thiophene.
What is the SMILES notation for 2,5-bis(3-dodecylsulfanylphenyl)thieno[3,2-b]thiophene?
The canonical SMILES for 2,5-bis(3-dodecylsulfanylphenyl)thieno[3,2-b]thiophene is CCCCCCCCCCCCSc1cccc(-c2cc3sc(-c4cccc(SCCCCCCCCCCCC)c4)cc3s2)c1.
What is the InChIKey of 2,5-bis(3-dodecylsulfanylphenyl)thieno[3,2-b]thiophene?
The InChIKey is UWKJJCOSDXXSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60S4/c1-3-5-7-9-11-13-15-17-19-21-29-43-37-27-23-25-35(31-37)39-33-41-42(45-39)34-40(46-41)36-26-24-28-38(32-36)44-30-22-20-18-16-14-12-10-8-6-4-2/h23-28,31-34H,3-22,29-30H2,1-2H3.
What are the key properties of 2,5-bis(3-dodecylsulfanylphenyl)thieno[3,2-b]thiophene?
2,5-bis(3-dodecylsulfanylphenyl)thieno[3,2-b]thiophene has a molecular weight of 693.21 g/mol, XLogP of 16.32, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(3-dodecylsulfanylphenyl)thieno[3,2-b]thiophene is sourced from PubChem (CID 154058464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).