S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-3-dodecylphenyl]ethynyl]phenyl] ethanethioate

C38H42O2S2 — CID 10722205

IUPACS-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-3-dodecylphenyl]ethynyl]phenyl] ethanethioate
SMILESCCCCCCCCCCCCc1cc(C#Cc2ccc(SC(C)=O)cc2)ccc1C#Cc1ccc(SC(C)=O)cc1
InChIInChI=1S/C38H42O2S2/c1-4-5-6-7-8-9-10-11-12-13-14-36-29-34(16-15-32-19-25-37(26-20-32)41-30(2)39)18-24-35(36)23-17-33-21-27-38(28-22-33)42-31(3)40/h18-22,24-29H,4-14H2,1-3H3
InChIKeyPREXXHXFDBHKAF-UHFFFAOYSA-N
MW594.89 g/mol
LogP10.23
Rot. Bonds13

About S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-3-dodecylphenyl]ethynyl]phenyl] ethanethioate

S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-3-dodecylphenyl]ethynyl]phenyl] ethanethioate (PubChem CID 10722205) has the molecular formula C38H42O2S2 and a molecular weight of 594.89 g/mol. Its IUPAC name is S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-3-dodecylphenyl]ethynyl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-3-dodecylphenyl]ethynyl]phenyl] ethanethioate
PubChem CID10722205
Molecular FormulaC38H42O2S2
Molecular Weight594.89 g/mol
Exact Mass594.26
IUPAC NameS-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-3-dodecylphenyl]ethynyl]phenyl] ethanethioate
SMILESCCCCCCCCCCCCc1cc(C#Cc2ccc(SC(C)=O)cc2)ccc1C#Cc1ccc(SC(C)=O)cc1
InChIInChI=1S/C38H42O2S2/c1-4-5-6-7-8-9-10-11-12-13-14-36-29-34(16-15-32-19-25-37(26-20-32)41-30(2)39)18-24-35(36)23-17-33-21-27-38(28-22-33)42-31(3)40/h18-22,24-29H,4-14H2,1-3H3
InChIKeyPREXXHXFDBHKAF-UHFFFAOYSA-N
XLogP10.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.89
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-dodecyl-4-ethynylphenyl)ethynyl]phenyl] ethanethioate
CID 10789471
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-[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
4-[2-[2-ethyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 101015043
4-[2-(4-butylphenyl)ethynyl]-2-ethyl-1-[2-(4-propylphenyl)ethynyl]benzene
CID 101009972
1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene
CID 101365692
S-[4-[2-[7-[2-(4-acetylsulfanylphenyl)ethynyl]phenanthren-2-yl]ethynyl]phenyl] ethanethioate
CID 101344097
2-ethyl-1-[2-(3-ethyl-4-isothiocyanatophenyl)ethynyl]-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
CID 101366720
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
1-ethyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112359
[5-hexyl-2-(2-phenylethynyl)phenyl]methanol
CID 101034696

Frequently Asked Questions

What is the IUPAC name of S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-3-dodecylphenyl]ethynyl]phenyl] ethanethioate?
The IUPAC name of S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-3-dodecylphenyl]ethynyl]phenyl] ethanethioate (CID 10722205) is S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-3-dodecylphenyl]ethynyl]phenyl] ethanethioate.
What is the SMILES notation for S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-3-dodecylphenyl]ethynyl]phenyl] ethanethioate?
The canonical SMILES for S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-3-dodecylphenyl]ethynyl]phenyl] ethanethioate is CCCCCCCCCCCCc1cc(C#Cc2ccc(SC(C)=O)cc2)ccc1C#Cc1ccc(SC(C)=O)cc1.
What is the InChIKey of S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-3-dodecylphenyl]ethynyl]phenyl] ethanethioate?
The InChIKey is PREXXHXFDBHKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42O2S2/c1-4-5-6-7-8-9-10-11-12-13-14-36-29-34(16-15-32-19-25-37(26-20-32)41-30(2)39)18-24-35(36)23-17-33-21-27-38(28-22-33)42-31(3)40/h18-22,24-29H,4-14H2,1-3H3.
What are the key properties of S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-3-dodecylphenyl]ethynyl]phenyl] ethanethioate?
S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-3-dodecylphenyl]ethynyl]phenyl] ethanethioate has a molecular weight of 594.89 g/mol, XLogP of 10.23, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-3-dodecylphenyl]ethynyl]phenyl] ethanethioate is sourced from PubChem (CID 10722205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).