S-[[4-[4-(acetylsulfanylmethyl)phenyl]phenyl]methyl] ethanethioate

C18H18O2S2 — CID 101355031

IUPACS-[[4-[4-(acetylsulfanylmethyl)phenyl]phenyl]methyl] ethanethioate
SMILESCC(=O)SCc1ccc(-c2ccc(CSC(C)=O)cc2)cc1
InChIInChI=1S/C18H18O2S2/c1-13(19)21-11-15-3-7-17(8-4-15)18-9-5-16(6-10-18)12-22-14(2)20/h3-10H,11-12H2,1-2H3
InChIKeyHMSONCXRUIQYNJ-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.91
Rot. Bonds5

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

S-[[4-[4-(acetylsulfanylmethyl)phenyl]phenyl]methyl] ethanethioate (PubChem CID 101355031) has the molecular formula C18H18O2S2 and a molecular weight of 330.47 g/mol. Its IUPAC name is S-[[4-[4-(acetylsulfanylmethyl)phenyl]phenyl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[4-[4-(acetylsulfanylmethyl)phenyl]phenyl]methyl] ethanethioate
PubChem CID101355031
Molecular FormulaC18H18O2S2
Molecular Weight330.47 g/mol
Exact Mass330.07
IUPAC NameS-[[4-[4-(acetylsulfanylmethyl)phenyl]phenyl]methyl] ethanethioate
SMILESCC(=O)SCc1ccc(-c2ccc(CSC(C)=O)cc2)cc1
InChIInChI=1S/C18H18O2S2/c1-13(19)21-11-15-3-7-17(8-4-15)18-9-5-16(6-10-18)12-22-14(2)20/h3-10H,11-12H2,1-2H3
InChIKeyHMSONCXRUIQYNJ-UHFFFAOYSA-N
XLogP4.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.91
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-(sulfanylmethyl)phenyl]phenyl]methyl] ethanethioate
CID 101355030
S-[[4-(sulfanylmethyl)phenyl]methyl] ethanethioate
CID 91715719
S-[(4-methylsulfanylphenyl)methyl] ethanethioate
CID 130358219
1-(chloromethyl)-4-methylbenzene;S-[(4-methylphenyl)methyl] ethanethioate
CID 161397349
S-[[3-(acetylsulfanylmethyl)-5-[4-(3,5-difluorophenyl)phenyl]phenyl]methyl] ethanethioate
CID 24751550
S-benzyl ethanethioate;propanoic acid
CID 157378732
S-[[4-(2-trimethylsilylethynyl)phenyl]methyl] ethanethioate
CID 10659177
S-(thiophen-3-ylmethyl) ethanethioate
CID 54410946
S-[(6-chloro-3-pyridinyl)methyl] ethanethioate
CID 6420468
S-[[4-(9,9-dimethyl-3-oxodecyl)phenyl]methyl] ethanethioate
CID 158504557
S-[[3-[4-[bis[4-[3-(acetylsulfanylmethyl)phenyl]phenyl]-[4-(4-phenyldiazenylphenyl)phenyl]silyl]phenyl]phenyl]methyl] ethanethioate
CID 102191110
S-[(3-nitrophenyl)methyl] ethanethioate
CID 58531936

Frequently Asked Questions

What is the IUPAC name of S-[[4-[4-(acetylsulfanylmethyl)phenyl]phenyl]methyl] ethanethioate?
The IUPAC name of S-[[4-[4-(acetylsulfanylmethyl)phenyl]phenyl]methyl] ethanethioate (CID 101355031) is S-[[4-[4-(acetylsulfanylmethyl)phenyl]phenyl]methyl] ethanethioate.
What is the SMILES notation for S-[[4-[4-(acetylsulfanylmethyl)phenyl]phenyl]methyl] ethanethioate?
The canonical SMILES for S-[[4-[4-(acetylsulfanylmethyl)phenyl]phenyl]methyl] ethanethioate is CC(=O)SCc1ccc(-c2ccc(CSC(C)=O)cc2)cc1.
What is the InChIKey of S-[[4-[4-(acetylsulfanylmethyl)phenyl]phenyl]methyl] ethanethioate?
The InChIKey is HMSONCXRUIQYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S2/c1-13(19)21-11-15-3-7-17(8-4-15)18-9-5-16(6-10-18)12-22-14(2)20/h3-10H,11-12H2,1-2H3.
What are the key properties of S-[[4-[4-(acetylsulfanylmethyl)phenyl]phenyl]methyl] ethanethioate?
S-[[4-[4-(acetylsulfanylmethyl)phenyl]phenyl]methyl] ethanethioate has a molecular weight of 330.47 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[4-[4-(acetylsulfanylmethyl)phenyl]phenyl]methyl] ethanethioate is sourced from PubChem (CID 101355031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).