(1-acetyloxyethyldisulfanyl) benzoate

C11H12O4S2 — CID 174832481

IUPAC(1-acetyloxyethyldisulfanyl) benzoate
SMILESCC(=O)OC(C)SSOC(=O)c1ccccc1
InChIInChI=1S/C11H12O4S2/c1-8(12)14-9(2)16-17-15-11(13)10-6-4-3-5-7-10/h3-7,9H,1-2H3
InChIKeyXQDUWZISJVXSFP-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.05
Rot. Bonds5

About (1-acetyloxyethyldisulfanyl) benzoate

(1-acetyloxyethyldisulfanyl) benzoate (PubChem CID 174832481) has the molecular formula C11H12O4S2 and a molecular weight of 272.35 g/mol. Its IUPAC name is (1-acetyloxyethyldisulfanyl) benzoate.

Molecular Properties

Compound Name(1-acetyloxyethyldisulfanyl) benzoate
PubChem CID174832481
Molecular FormulaC11H12O4S2
Molecular Weight272.35 g/mol
Exact Mass272.02
IUPAC Name(1-acetyloxyethyldisulfanyl) benzoate
SMILESCC(=O)OC(C)SSOC(=O)c1ccccc1
InChIInChI=1S/C11H12O4S2/c1-8(12)14-9(2)16-17-15-11(13)10-6-4-3-5-7-10/h3-7,9H,1-2H3
InChIKeyXQDUWZISJVXSFP-UHFFFAOYSA-N
XLogP3.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid
CID 159363648
(2S,3R)-3-acetyloxy-2-benzoyloxybutanoic acid
CID 132579135
ethylsulfanyl benzoate
CID 118035697
[(2R)-4-oxo-4-phenylbutan-2-yl] acetate
CID 71440942
1-ethylsulfanylethyl benzoate
CID 132576408
CID 162308474
CID 162308474
(1-phenyl-1-sulfanylidenepropan-2-yl) acetate
CID 173407900
[(2S)-but-3-yn-2-yl] benzoate
CID 11701125
1-phenylethyl benzoate
CID 174857426
[(2R,3R,4R,5R)-2,5-diacetyloxy-4-benzoyloxy-1,6-dihydroxyhexan-3-yl] benzoate
CID 102154537
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
chloro acetate;chloro benzoate
CID 68991315

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxyethyldisulfanyl) benzoate?
The IUPAC name of (1-acetyloxyethyldisulfanyl) benzoate (CID 174832481) is (1-acetyloxyethyldisulfanyl) benzoate.
What is the SMILES notation for (1-acetyloxyethyldisulfanyl) benzoate?
The canonical SMILES for (1-acetyloxyethyldisulfanyl) benzoate is CC(=O)OC(C)SSOC(=O)c1ccccc1.
What is the InChIKey of (1-acetyloxyethyldisulfanyl) benzoate?
The InChIKey is XQDUWZISJVXSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S2/c1-8(12)14-9(2)16-17-15-11(13)10-6-4-3-5-7-10/h3-7,9H,1-2H3.
What are the key properties of (1-acetyloxyethyldisulfanyl) benzoate?
(1-acetyloxyethyldisulfanyl) benzoate has a molecular weight of 272.35 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxyethyldisulfanyl) benzoate is sourced from PubChem (CID 174832481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).