S-[5-[5-[5-(5-formyl-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl] ethanethioate

C31H36O2S5 — CID 101025709

IUPACS-[5-[5-[5-(5-formyl-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl] ethanethioate
SMILESCCCCCCc1cc(C=O)sc1-c1ccc(-c2ccc(-c3sc(SC(C)=O)cc3CCCCCC)s2)s1
InChIInChI=1S/C31H36O2S5/c1-4-6-8-10-12-22-18-24(20-32)35-30(22)27-16-14-25(36-27)26-15-17-28(37-26)31-23(13-11-9-7-5-2)19-29(38-31)34-21(3)33/h14-20H,4-13H2,1-3H3
InChIKeyDBESREZYEKOQJF-UHFFFAOYSA-N
MW600.96 g/mol
LogP11.63
Rot. Bonds15

About S-[5-[5-[5-(5-formyl-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl] ethanethioate

S-[5-[5-[5-(5-formyl-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl] ethanethioate (PubChem CID 101025709) has the molecular formula C31H36O2S5 and a molecular weight of 600.96 g/mol. Its IUPAC name is S-[5-[5-[5-(5-formyl-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl] ethanethioate.

Molecular Properties

Compound NameS-[5-[5-[5-(5-formyl-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl] ethanethioate
PubChem CID101025709
Molecular FormulaC31H36O2S5
Molecular Weight600.96 g/mol
Exact Mass600.13
IUPAC NameS-[5-[5-[5-(5-formyl-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl] ethanethioate
SMILESCCCCCCc1cc(C=O)sc1-c1ccc(-c2ccc(-c3sc(SC(C)=O)cc3CCCCCC)s2)s1
InChIInChI=1S/C31H36O2S5/c1-4-6-8-10-12-22-18-24(20-32)35-30(22)27-16-14-25(36-27)26-15-17-28(37-26)31-23(13-11-9-7-5-2)19-29(38-31)34-21(3)33/h14-20H,4-13H2,1-3H3
InChIKeyDBESREZYEKOQJF-UHFFFAOYSA-N
XLogP11.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.96
LogP ≤ 511.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-pentyl-5-[5-[5-[5-(3-pentylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 100938452
CID 11285664
CID 11285664
5-[5-[5-[5-[3-[5-[5-[5-(5-bromo-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]propyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophene-2-carbaldehyde
CID 11528219
4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde;2-(3-hexylthiophen-2-yl)-5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophene;methane;molecular hydrogen;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane
CID 161348777
[4-hexyl-5-[5-(3-hexyl-5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane
CID 170898127
5-[5-[5-[5-[5-(5-carboxythiophen-2-yl)thiophen-2-yl]-4-decylthiophen-2-yl]-3-decylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid
CID 100913776
5-[5-[5-[5-[[5-[5-[5-(5-cyano-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]disulfanyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophene-2-carbonitrile
CID 101273771
3-dodecyl-2-[5-[5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 23522605
5-bromo-2-[5-[5-(5-bromo-3-heptadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-heptadecylthiophene
CID 58084268
5-[5-[5-formyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophen-2-yl]-4-pentadecylthiophen-2-yl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophene-2-carbaldehyde
CID 102198712
[4-hexyl-5-[5-(3-hexyl-5-phosphonothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phosphonic acid
CID 101498844
1-[4-octyl-5-[5-[5-(3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-N-[4-[[4-octyl-5-[5-[5-(3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylideneamino]phenyl]methanimine
CID 122224510

Frequently Asked Questions

What is the IUPAC name of S-[5-[5-[5-(5-formyl-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl] ethanethioate?
The IUPAC name of S-[5-[5-[5-(5-formyl-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl] ethanethioate (CID 101025709) is S-[5-[5-[5-(5-formyl-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl] ethanethioate.
What is the SMILES notation for S-[5-[5-[5-(5-formyl-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl] ethanethioate?
The canonical SMILES for S-[5-[5-[5-(5-formyl-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl] ethanethioate is CCCCCCc1cc(C=O)sc1-c1ccc(-c2ccc(-c3sc(SC(C)=O)cc3CCCCCC)s2)s1.
What is the InChIKey of S-[5-[5-[5-(5-formyl-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl] ethanethioate?
The InChIKey is DBESREZYEKOQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O2S5/c1-4-6-8-10-12-22-18-24(20-32)35-30(22)27-16-14-25(36-27)26-15-17-28(37-26)31-23(13-11-9-7-5-2)19-29(38-31)34-21(3)33/h14-20H,4-13H2,1-3H3.
What are the key properties of S-[5-[5-[5-(5-formyl-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl] ethanethioate?
S-[5-[5-[5-(5-formyl-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl] ethanethioate has a molecular weight of 600.96 g/mol, XLogP of 11.63, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-[5-[5-(5-formyl-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl] ethanethioate is sourced from PubChem (CID 101025709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).