2-decylsulfanyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-decylsulfanylthiophen-2-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]thiophene

C46H64S4 — CID 10440027

IUPAC2-decylsulfanyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-decylsulfanylthiophen-2-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]thiophene
SMILESCCCCCCCCCCSc1ccc(/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/c2ccc(SCCCCCCCCCC)s2)s1
InChIInChI=1S/C46H64S4/c1-3-5-7-9-11-25-29-33-41-47-45-39-37-43(49-45)35-31-27-23-21-19-17-15-13-14-16-18-20-22-24-28-32-36-44-38-40-46(50-44)48-42-34-30-26-12-10-8-6-4-2/h13-24,27-28,31-32,35-40H,3-12,25-26,29-30,33-34,41-42H2,1-2H3/b14-13+,17-15+,18-16+,21-19+,22-20+,27-23+,28-24+,35-31+,36-32+
InChIKeyGPFUKOHBRVDFHU-FAUVTZIJSA-N
MW745.29 g/mol
LogP16.90
Rot. Bonds30

About 2-decylsulfanyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-decylsulfanylthiophen-2-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]thiophene

2-decylsulfanyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-decylsulfanylthiophen-2-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]thiophene (PubChem CID 10440027) has the molecular formula C46H64S4 and a molecular weight of 745.29 g/mol. Its IUPAC name is 2-decylsulfanyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-decylsulfanylthiophen-2-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]thiophene.

Molecular Properties

Compound Name2-decylsulfanyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-decylsulfanylthiophen-2-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]thiophene
PubChem CID10440027
Molecular FormulaC46H64S4
Molecular Weight745.29 g/mol
Exact Mass744.39
IUPAC Name2-decylsulfanyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-decylsulfanylthiophen-2-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]thiophene
SMILESCCCCCCCCCCSc1ccc(/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/c2ccc(SCCCCCCCCCC)s2)s1
InChIInChI=1S/C46H64S4/c1-3-5-7-9-11-25-29-33-41-47-45-39-37-43(49-45)35-31-27-23-21-19-17-15-13-14-16-18-20-22-24-28-32-36-44-38-40-46(50-44)48-42-34-30-26-12-10-8-6-4-2/h13-24,27-28,31-32,35-40H,3-12,25-26,29-30,33-34,41-42H2,1-2H3/b14-13+,17-15+,18-16+,21-19+,22-20+,27-23+,28-24+,35-31+,36-32+
InChIKeyGPFUKOHBRVDFHU-FAUVTZIJSA-N
XLogP16.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.29
LogP ≤ 516.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-decylsulfanyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-decylsulfanylthiophen-2-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]thiophene with MolForge

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Related Compounds

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CID 15187094
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CID 71390469
trichloro-[5-[5-[5-(5-hexylsulfanylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]silane
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bis(5-butylsulfanylthiophen-2-yl)iodanium
CID 154075831
5-hexadecylsulfanyl-1,3-thiazol-2-amine
CID 154328112
2-[2-[5-[2-(5-dodecylsulfanylthiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]-5-[2-[5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophene
CID 102178425
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
3,4-dibutyl-2-butylsulfanyl-5-[(1E,3E,5E,7E,9E,11E)-12-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)dodeca-1,3,5,7,9,11-hexaenyl]thiophene
CID 10010113
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Frequently Asked Questions

What is the IUPAC name of 2-decylsulfanyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-decylsulfanylthiophen-2-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]thiophene?
The IUPAC name of 2-decylsulfanyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-decylsulfanylthiophen-2-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]thiophene (CID 10440027) is 2-decylsulfanyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-decylsulfanylthiophen-2-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]thiophene.
What is the SMILES notation for 2-decylsulfanyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-decylsulfanylthiophen-2-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]thiophene?
The canonical SMILES for 2-decylsulfanyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-decylsulfanylthiophen-2-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]thiophene is CCCCCCCCCCSc1ccc(/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/c2ccc(SCCCCCCCCCC)s2)s1.
What is the InChIKey of 2-decylsulfanyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-decylsulfanylthiophen-2-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]thiophene?
The InChIKey is GPFUKOHBRVDFHU-FAUVTZIJSA-N. The full InChI is InChI=1S/C46H64S4/c1-3-5-7-9-11-25-29-33-41-47-45-39-37-43(49-45)35-31-27-23-21-19-17-15-13-14-16-18-20-22-24-28-32-36-44-38-40-46(50-44)48-42-34-30-26-12-10-8-6-4-2/h13-24,27-28,31-32,35-40H,3-12,25-26,29-30,33-34,41-42H2,1-2H3/b14-13+,17-15+,18-16+,21-19+,22-20+,27-23+,28-24+,35-31+,36-32+.
What are the key properties of 2-decylsulfanyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-decylsulfanylthiophen-2-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]thiophene?
2-decylsulfanyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-decylsulfanylthiophen-2-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]thiophene has a molecular weight of 745.29 g/mol, XLogP of 16.90, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decylsulfanyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-decylsulfanylthiophen-2-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]thiophene is sourced from PubChem (CID 10440027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).