S-[4-[2-(3-dodecyl-4-ethynylphenyl)ethynyl]phenyl] ethanethioate

C30H36OS — CID 10789471

IUPACS-[4-[2-(3-dodecyl-4-ethynylphenyl)ethynyl]phenyl] ethanethioate
SMILESC#Cc1ccc(C#Cc2ccc(SC(C)=O)cc2)cc1CCCCCCCCCCCC
InChIInChI=1S/C30H36OS/c1-4-6-7-8-9-10-11-12-13-14-15-29-24-27(18-21-28(29)5-2)17-16-26-19-22-30(23-20-26)32-25(3)31/h2,18-24H,4,6-15H2,1,3H3
InChIKeyKFXXEZPFHVZCTK-UHFFFAOYSA-N
MW444.68 g/mol
LogP8.17
Rot. Bonds12

About S-[4-[2-(3-dodecyl-4-ethynylphenyl)ethynyl]phenyl] ethanethioate

S-[4-[2-(3-dodecyl-4-ethynylphenyl)ethynyl]phenyl] ethanethioate (PubChem CID 10789471) has the molecular formula C30H36OS and a molecular weight of 444.68 g/mol. Its IUPAC name is S-[4-[2-(3-dodecyl-4-ethynylphenyl)ethynyl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[2-(3-dodecyl-4-ethynylphenyl)ethynyl]phenyl] ethanethioate
PubChem CID10789471
Molecular FormulaC30H36OS
Molecular Weight444.68 g/mol
Exact Mass444.25
IUPAC NameS-[4-[2-(3-dodecyl-4-ethynylphenyl)ethynyl]phenyl] ethanethioate
SMILESC#Cc1ccc(C#Cc2ccc(SC(C)=O)cc2)cc1CCCCCCCCCCCC
InChIInChI=1S/C30H36OS/c1-4-6-7-8-9-10-11-12-13-14-15-29-24-27(18-21-28(29)5-2)17-16-26-19-22-30(23-20-26)32-25(3)31/h2,18-24H,4,6-15H2,1,3H3
InChIKeyKFXXEZPFHVZCTK-UHFFFAOYSA-N
XLogP8.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.68
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-acetylsulfanylphenyl)ethynyl]-3-dodecylphenyl]ethynyl]phenyl] ethanethioate
CID 10722205
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-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-(4-ethyl-5-ethynylthiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]phenyl] ethanethioate
CID 10677904
S-[4-[2-[2-ethyl-4-(2-phenylethyl)phenyl]ethynyl]phenyl] ethanethioate
CID 89316664
1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene
CID 101400552
1,2-diethynyl-4,5-dioctylbenzene
CID 102129022
1,2-diethynyl-4,5-dihexylbenzene
CID 10469738
1-ethynyl-2,5-dihexyl-4-iodobenzene
CID 10894555
S-[4-[2-[7-[2-(4-acetylsulfanylphenyl)ethynyl]phenanthren-2-yl]ethynyl]phenyl] ethanethioate
CID 101344097
1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene
CID 101365692
4-[2-[2-ethyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 101015043
1-ethynyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 86053598

Frequently Asked Questions

What is the IUPAC name of S-[4-[2-(3-dodecyl-4-ethynylphenyl)ethynyl]phenyl] ethanethioate?
The IUPAC name of S-[4-[2-(3-dodecyl-4-ethynylphenyl)ethynyl]phenyl] ethanethioate (CID 10789471) is S-[4-[2-(3-dodecyl-4-ethynylphenyl)ethynyl]phenyl] ethanethioate.
What is the SMILES notation for S-[4-[2-(3-dodecyl-4-ethynylphenyl)ethynyl]phenyl] ethanethioate?
The canonical SMILES for S-[4-[2-(3-dodecyl-4-ethynylphenyl)ethynyl]phenyl] ethanethioate is C#Cc1ccc(C#Cc2ccc(SC(C)=O)cc2)cc1CCCCCCCCCCCC.
What is the InChIKey of S-[4-[2-(3-dodecyl-4-ethynylphenyl)ethynyl]phenyl] ethanethioate?
The InChIKey is KFXXEZPFHVZCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36OS/c1-4-6-7-8-9-10-11-12-13-14-15-29-24-27(18-21-28(29)5-2)17-16-26-19-22-30(23-20-26)32-25(3)31/h2,18-24H,4,6-15H2,1,3H3.
What are the key properties of S-[4-[2-(3-dodecyl-4-ethynylphenyl)ethynyl]phenyl] ethanethioate?
S-[4-[2-(3-dodecyl-4-ethynylphenyl)ethynyl]phenyl] ethanethioate has a molecular weight of 444.68 g/mol, XLogP of 8.17, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[2-(3-dodecyl-4-ethynylphenyl)ethynyl]phenyl] ethanethioate is sourced from PubChem (CID 10789471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).