S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-bis(3-methylbutoxy)phenyl]ethynyl]phenyl] ethanethioate

C36H38O4S2 — CID 102470652

IUPACS-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-bis(3-methylbutoxy)phenyl]ethynyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C#Cc2cc(OCCC(C)C)c(C#Cc3ccc(SC(C)=O)cc3)cc2OCCC(C)C)cc1
InChIInChI=1S/C36H38O4S2/c1-25(2)19-21-39-35-23-32(14-8-30-11-17-34(18-12-30)42-28(6)38)36(40-22-20-26(3)4)24-31(35)13-7-29-9-15-33(16-10-29)41-27(5)37/h9-12,15-18,23-26H,19-22H2,1-6H3
InChIKeyOPADICWKVJAULE-UHFFFAOYSA-N
MW598.83 g/mol
LogP8.61
Rot. Bonds10

About S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-bis(3-methylbutoxy)phenyl]ethynyl]phenyl] ethanethioate

S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-bis(3-methylbutoxy)phenyl]ethynyl]phenyl] ethanethioate (PubChem CID 102470652) has the molecular formula C36H38O4S2 and a molecular weight of 598.83 g/mol. Its IUPAC name is S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-bis(3-methylbutoxy)phenyl]ethynyl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-bis(3-methylbutoxy)phenyl]ethynyl]phenyl] ethanethioate
PubChem CID102470652
Molecular FormulaC36H38O4S2
Molecular Weight598.83 g/mol
Exact Mass598.22
IUPAC NameS-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-bis(3-methylbutoxy)phenyl]ethynyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C#Cc2cc(OCCC(C)C)c(C#Cc3ccc(SC(C)=O)cc3)cc2OCCC(C)C)cc1
InChIInChI=1S/C36H38O4S2/c1-25(2)19-21-39-35-23-32(14-8-30-11-17-34(18-12-30)42-28(6)38)36(40-22-20-26(3)4)24-31(35)13-7-29-9-15-33(16-10-29)41-27(5)37/h9-12,15-18,23-26H,19-22H2,1-6H3
InChIKeyOPADICWKVJAULE-UHFFFAOYSA-N
XLogP8.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.83
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl] ethanethioate
CID 101235311
S-[4-[2-[4-[2-[8-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]anthracen-1-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate
CID 101348270
S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-3-dodecylphenyl]ethynyl]phenyl] ethanethioate
CID 10722205
S-[4-[2-[2-ethyl-4-(2-phenylethyl)phenyl]ethynyl]phenyl] ethanethioate
CID 89316664
CID 10951857
CID 10951857
1-[3-methyl-4-(3-methylbutoxy)phenyl]ethanone
CID 91636342
[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-[2-[4-(2-sulfanylideneacetyl)oxyphenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl] 2-sulfanylideneacetate
CID 101336076
1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene
CID 166512403
1-[5-amino-2-(3-methylbutoxy)phenyl]ethanone
CID 116540998
1,2-dibromo-4,5-bis(3-methylbutoxy)benzene
CID 69302382
4-[3-methyl-4-(3-methylbutoxy)phenyl]but-3-yn-1-ol
CID 63214237
1-methoxy-2-(3-methylbutoxy)-4-methylsulfanylbenzene
CID 91656797

Frequently Asked Questions

What is the IUPAC name of S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-bis(3-methylbutoxy)phenyl]ethynyl]phenyl] ethanethioate?
The IUPAC name of S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-bis(3-methylbutoxy)phenyl]ethynyl]phenyl] ethanethioate (CID 102470652) is S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-bis(3-methylbutoxy)phenyl]ethynyl]phenyl] ethanethioate.
What is the SMILES notation for S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-bis(3-methylbutoxy)phenyl]ethynyl]phenyl] ethanethioate?
The canonical SMILES for S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-bis(3-methylbutoxy)phenyl]ethynyl]phenyl] ethanethioate is CC(=O)Sc1ccc(C#Cc2cc(OCCC(C)C)c(C#Cc3ccc(SC(C)=O)cc3)cc2OCCC(C)C)cc1.
What is the InChIKey of S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-bis(3-methylbutoxy)phenyl]ethynyl]phenyl] ethanethioate?
The InChIKey is OPADICWKVJAULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38O4S2/c1-25(2)19-21-39-35-23-32(14-8-30-11-17-34(18-12-30)42-28(6)38)36(40-22-20-26(3)4)24-31(35)13-7-29-9-15-33(16-10-29)41-27(5)37/h9-12,15-18,23-26H,19-22H2,1-6H3.
What are the key properties of S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-bis(3-methylbutoxy)phenyl]ethynyl]phenyl] ethanethioate?
S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-bis(3-methylbutoxy)phenyl]ethynyl]phenyl] ethanethioate has a molecular weight of 598.83 g/mol, XLogP of 8.61, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-bis(3-methylbutoxy)phenyl]ethynyl]phenyl] ethanethioate is sourced from PubChem (CID 102470652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).