S-[[3-(acetylsulfanylmethyl)-5-[4-(4-cyanophenyl)phenyl]phenyl]methyl] ethanethioate

C25H21NO2S2 — CID 24751817

IUPACS-[[3-(acetylsulfanylmethyl)-5-[4-(4-cyanophenyl)phenyl]phenyl]methyl] ethanethioate
SMILESCC(=O)SCc1cc(CSC(C)=O)cc(-c2ccc(-c3ccc(C#N)cc3)cc2)c1
InChIInChI=1S/C25H21NO2S2/c1-17(27)29-15-20-11-21(16-30-18(2)28)13-25(12-20)24-9-7-23(8-10-24)22-5-3-19(14-26)4-6-22/h3-13H,15-16H2,1-2H3
InChIKeyCKQVTMPPRMXXOG-UHFFFAOYSA-N
MW431.58 g/mol
LogP6.45
Rot. Bonds6

About S-[[3-(acetylsulfanylmethyl)-5-[4-(4-cyanophenyl)phenyl]phenyl]methyl] ethanethioate

S-[[3-(acetylsulfanylmethyl)-5-[4-(4-cyanophenyl)phenyl]phenyl]methyl] ethanethioate (PubChem CID 24751817) has the molecular formula C25H21NO2S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is S-[[3-(acetylsulfanylmethyl)-5-[4-(4-cyanophenyl)phenyl]phenyl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[3-(acetylsulfanylmethyl)-5-[4-(4-cyanophenyl)phenyl]phenyl]methyl] ethanethioate
PubChem CID24751817
Molecular FormulaC25H21NO2S2
Molecular Weight431.58 g/mol
Exact Mass431.10
IUPAC NameS-[[3-(acetylsulfanylmethyl)-5-[4-(4-cyanophenyl)phenyl]phenyl]methyl] ethanethioate
SMILESCC(=O)SCc1cc(CSC(C)=O)cc(-c2ccc(-c3ccc(C#N)cc3)cc2)c1
InChIInChI=1S/C25H21NO2S2/c1-17(27)29-15-20-11-21(16-30-18(2)28)13-25(12-20)24-9-7-23(8-10-24)22-5-3-19(14-26)4-6-22/h3-13H,15-16H2,1-2H3
InChIKeyCKQVTMPPRMXXOG-UHFFFAOYSA-N
XLogP6.45
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[[4-[4-(acetylsulfanylmethyl)phenyl]phenyl]methyl] ethanethioate
CID 101355031
S-[[4-[4-(sulfanylmethyl)phenyl]phenyl]methyl] ethanethioate
CID 101355030
S-[3-(4-cyanophenyl)prop-2-enyl] ethanethioate
CID 169456909
4-(4-acetyl-3-hydroxy-5-methylphenyl)benzonitrile
CID 138971586
S-[4-(4-cyanophenyl)but-3-enyl] ethanethioate
CID 170479815
4-(4-cyanophenyl)benzoic acid;ethane
CID 143220259
4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile
CID 71089118
4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
4-(4-cyanophenyl)-N-methylbenzamide
CID 130318851
1-S,9-S-bis[4-(4-cyanophenyl)phenyl] nonanebis(thioate)
CID 72715659
2-(acetylsulfanylmethyl)-3-(4-cyanophenoxy)propanoic acid
CID 22961243
4-[4-[4-[4-(4-cyanophenyl)phenyl]buta-1,3-diynyl]phenyl]benzonitrile
CID 71530971

Frequently Asked Questions

What is the IUPAC name of S-[[3-(acetylsulfanylmethyl)-5-[4-(4-cyanophenyl)phenyl]phenyl]methyl] ethanethioate?
The IUPAC name of S-[[3-(acetylsulfanylmethyl)-5-[4-(4-cyanophenyl)phenyl]phenyl]methyl] ethanethioate (CID 24751817) is S-[[3-(acetylsulfanylmethyl)-5-[4-(4-cyanophenyl)phenyl]phenyl]methyl] ethanethioate.
What is the SMILES notation for S-[[3-(acetylsulfanylmethyl)-5-[4-(4-cyanophenyl)phenyl]phenyl]methyl] ethanethioate?
The canonical SMILES for S-[[3-(acetylsulfanylmethyl)-5-[4-(4-cyanophenyl)phenyl]phenyl]methyl] ethanethioate is CC(=O)SCc1cc(CSC(C)=O)cc(-c2ccc(-c3ccc(C#N)cc3)cc2)c1.
What is the InChIKey of S-[[3-(acetylsulfanylmethyl)-5-[4-(4-cyanophenyl)phenyl]phenyl]methyl] ethanethioate?
The InChIKey is CKQVTMPPRMXXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO2S2/c1-17(27)29-15-20-11-21(16-30-18(2)28)13-25(12-20)24-9-7-23(8-10-24)22-5-3-19(14-26)4-6-22/h3-13H,15-16H2,1-2H3.
What are the key properties of S-[[3-(acetylsulfanylmethyl)-5-[4-(4-cyanophenyl)phenyl]phenyl]methyl] ethanethioate?
S-[[3-(acetylsulfanylmethyl)-5-[4-(4-cyanophenyl)phenyl]phenyl]methyl] ethanethioate has a molecular weight of 431.58 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[3-(acetylsulfanylmethyl)-5-[4-(4-cyanophenyl)phenyl]phenyl]methyl] ethanethioate is sourced from PubChem (CID 24751817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).