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

C24H20F2O2S2 — CID 24751550

IUPACS-[[3-(acetylsulfanylmethyl)-5-[4-(3,5-difluorophenyl)phenyl]phenyl]methyl] ethanethioate
SMILESCC(=O)SCc1cc(CSC(C)=O)cc(-c2ccc(-c3cc(F)cc(F)c3)cc2)c1
InChIInChI=1S/C24H20F2O2S2/c1-15(27)29-13-17-7-18(14-30-16(2)28)9-21(8-17)19-3-5-20(6-4-19)22-10-23(25)12-24(26)11-22/h3-12H,13-14H2,1-2H3
InChIKeyNUVAGRXAYIHDSZ-UHFFFAOYSA-N
MW442.55 g/mol
LogP6.86
Rot. Bonds6

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

S-[[3-(acetylsulfanylmethyl)-5-[4-(3,5-difluorophenyl)phenyl]phenyl]methyl] ethanethioate (PubChem CID 24751550) has the molecular formula C24H20F2O2S2 and a molecular weight of 442.55 g/mol. Its IUPAC name is S-[[3-(acetylsulfanylmethyl)-5-[4-(3,5-difluorophenyl)phenyl]phenyl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[3-(acetylsulfanylmethyl)-5-[4-(3,5-difluorophenyl)phenyl]phenyl]methyl] ethanethioate
PubChem CID24751550
Molecular FormulaC24H20F2O2S2
Molecular Weight442.55 g/mol
Exact Mass442.09
IUPAC NameS-[[3-(acetylsulfanylmethyl)-5-[4-(3,5-difluorophenyl)phenyl]phenyl]methyl] ethanethioate
SMILESCC(=O)SCc1cc(CSC(C)=O)cc(-c2ccc(-c3cc(F)cc(F)c3)cc2)c1
InChIInChI=1S/C24H20F2O2S2/c1-15(27)29-13-17-7-18(14-30-16(2)28)9-21(8-17)19-3-5-20(6-4-19)22-10-23(25)12-24(26)11-22/h3-12H,13-14H2,1-2H3
InChIKeyNUVAGRXAYIHDSZ-UHFFFAOYSA-N
XLogP6.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.55
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(4-methylsulfanylphenyl)methyl] ethanethioate
CID 130358219
4-[3-(3,5-difluorophenyl)phenyl]butan-2-one
CID 82541152
S-[[4-(sulfanylmethyl)phenyl]methyl] ethanethioate
CID 91715719
acetic acid;1,3,5-trifluorobenzene
CID 162178148
S-[[3-[4-[bis[4-[3-(acetylsulfanylmethyl)phenyl]phenyl]-[4-(4-phenyldiazenylphenyl)phenyl]silyl]phenyl]phenyl]methyl] ethanethioate
CID 102191110
4-(3,5-difluorophenyl)-2-fluorobenzoic acid
CID 53211091
2-[4-(3,5-difluorophenyl)phenoxy]-N-methylacetamide
CID 72885050
3-(4-fluorophenyl)-5-propylbenzoic acid
CID 69063865
3-[4-(carboxymethyl)phenyl]-5-fluorobenzoic acid
CID 70699869
1,3-difluoro-5-(4-hexylphenyl)benzene
CID 130468309

Frequently Asked Questions

What is the IUPAC name of S-[[3-(acetylsulfanylmethyl)-5-[4-(3,5-difluorophenyl)phenyl]phenyl]methyl] ethanethioate?
The IUPAC name of S-[[3-(acetylsulfanylmethyl)-5-[4-(3,5-difluorophenyl)phenyl]phenyl]methyl] ethanethioate (CID 24751550) is S-[[3-(acetylsulfanylmethyl)-5-[4-(3,5-difluorophenyl)phenyl]phenyl]methyl] ethanethioate.
What is the SMILES notation for S-[[3-(acetylsulfanylmethyl)-5-[4-(3,5-difluorophenyl)phenyl]phenyl]methyl] ethanethioate?
The canonical SMILES for S-[[3-(acetylsulfanylmethyl)-5-[4-(3,5-difluorophenyl)phenyl]phenyl]methyl] ethanethioate is CC(=O)SCc1cc(CSC(C)=O)cc(-c2ccc(-c3cc(F)cc(F)c3)cc2)c1.
What is the InChIKey of S-[[3-(acetylsulfanylmethyl)-5-[4-(3,5-difluorophenyl)phenyl]phenyl]methyl] ethanethioate?
The InChIKey is NUVAGRXAYIHDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2O2S2/c1-15(27)29-13-17-7-18(14-30-16(2)28)9-21(8-17)19-3-5-20(6-4-19)22-10-23(25)12-24(26)11-22/h3-12H,13-14H2,1-2H3.
What are the key properties of S-[[3-(acetylsulfanylmethyl)-5-[4-(3,5-difluorophenyl)phenyl]phenyl]methyl] ethanethioate?
S-[[3-(acetylsulfanylmethyl)-5-[4-(3,5-difluorophenyl)phenyl]phenyl]methyl] ethanethioate has a molecular weight of 442.55 g/mol, XLogP of 6.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[3-(acetylsulfanylmethyl)-5-[4-(3,5-difluorophenyl)phenyl]phenyl]methyl] ethanethioate is sourced from PubChem (CID 24751550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).