methyl 4-(2-acetylsulfanylethylsulfanyl)benzoate

C12H14O3S2 — CID 18350696

IUPACmethyl 4-(2-acetylsulfanylethylsulfanyl)benzoate
SMILESCOC(=O)c1ccc(SCCSC(C)=O)cc1
InChIInChI=1S/C12H14O3S2/c1-9(13)16-7-8-17-11-5-3-10(4-6-11)12(14)15-2/h3-6H,7-8H2,1-2H3
InChIKeyGNBAJTKSKGYQJP-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.85
Rot. Bonds5

About methyl 4-(2-acetylsulfanylethylsulfanyl)benzoate

methyl 4-(2-acetylsulfanylethylsulfanyl)benzoate (PubChem CID 18350696) has the molecular formula C12H14O3S2 and a molecular weight of 270.38 g/mol. Its IUPAC name is methyl 4-(2-acetylsulfanylethylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-acetylsulfanylethylsulfanyl)benzoate
PubChem CID18350696
Molecular FormulaC12H14O3S2
Molecular Weight270.38 g/mol
Exact Mass270.04
IUPAC Namemethyl 4-(2-acetylsulfanylethylsulfanyl)benzoate
SMILESCOC(=O)c1ccc(SCCSC(C)=O)cc1
InChIInChI=1S/C12H14O3S2/c1-9(13)16-7-8-17-11-5-3-10(4-6-11)12(14)15-2/h3-6H,7-8H2,1-2H3
InChIKeyGNBAJTKSKGYQJP-UHFFFAOYSA-N
XLogP2.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-(methylamino)propylsulfanyl]benzoate
CID 106441067
methyl 4-(2-methylsulfonyloxyethylsulfanyl)benzoate
CID 139631096
methyl 4-(3-ethoxy-3-oxopropyl)sulfanylbenzoate
CID 125468867
methyl 4-(2-oxoethylsulfanyl)benzoate
CID 11557543
methyl 4-[2-(4-methylphenyl)sulfanylethoxy]benzoate
CID 60627947
methyl 4-(2,2,4,4-tetramethylpentylsulfanyl)benzoate
CID 142579308
methyl 3-(4-acetylphenyl)sulfanylpropanoate
CID 43408294
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-[(4-propanoylphenyl)sulfanylmethyl]benzoate
CID 94779400
ethyl 4-propylsulfanylbenzoate
CID 82553757
methyl 4-[2-[3-(4-chlorophenyl)sulfanylpropanoylamino]ethyl]benzoate
CID 46530131
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-acetylsulfanylethylsulfanyl)benzoate?
The IUPAC name of methyl 4-(2-acetylsulfanylethylsulfanyl)benzoate (CID 18350696) is methyl 4-(2-acetylsulfanylethylsulfanyl)benzoate.
What is the SMILES notation for methyl 4-(2-acetylsulfanylethylsulfanyl)benzoate?
The canonical SMILES for methyl 4-(2-acetylsulfanylethylsulfanyl)benzoate is COC(=O)c1ccc(SCCSC(C)=O)cc1.
What is the InChIKey of methyl 4-(2-acetylsulfanylethylsulfanyl)benzoate?
The InChIKey is GNBAJTKSKGYQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S2/c1-9(13)16-7-8-17-11-5-3-10(4-6-11)12(14)15-2/h3-6H,7-8H2,1-2H3.
What are the key properties of methyl 4-(2-acetylsulfanylethylsulfanyl)benzoate?
methyl 4-(2-acetylsulfanylethylsulfanyl)benzoate has a molecular weight of 270.38 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-acetylsulfanylethylsulfanyl)benzoate is sourced from PubChem (CID 18350696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).