[2-acetyloxy-3-(phenyldisulfanyl)propyl] acetate;propane

C16H24O4S2 — CID 91318264

IUPAC[2-acetyloxy-3-(phenyldisulfanyl)propyl] acetate;propane
SMILESCC(=O)OCC(CSSc1ccccc1)OC(C)=O.CCC
InChIInChI=1S/C13H16O4S2.C3H8/c1-10(14)16-8-12(17-11(2)15)9-18-19-13-6-4-3-5-7-13;1-3-2/h3-7,12H,8-9H2,1-2H3;3H2,1-2H3
InChIKeyUOMOCMSMORRLJN-UHFFFAOYSA-N
MW344.50 g/mol
LogP4.34
Rot. Bonds7

About [2-acetyloxy-3-(phenyldisulfanyl)propyl] acetate;propane

[2-acetyloxy-3-(phenyldisulfanyl)propyl] acetate;propane (PubChem CID 91318264) has the molecular formula C16H24O4S2 and a molecular weight of 344.50 g/mol. Its IUPAC name is [2-acetyloxy-3-(phenyldisulfanyl)propyl] acetate;propane.

Molecular Properties

Compound Name[2-acetyloxy-3-(phenyldisulfanyl)propyl] acetate;propane
PubChem CID91318264
Molecular FormulaC16H24O4S2
Molecular Weight344.50 g/mol
Exact Mass344.11
IUPAC Name[2-acetyloxy-3-(phenyldisulfanyl)propyl] acetate;propane
SMILESCC(=O)OCC(CSSc1ccccc1)OC(C)=O.CCC
InChIInChI=1S/C13H16O4S2.C3H8/c1-10(14)16-8-12(17-11(2)15)9-18-19-13-6-4-3-5-7-13;1-3-2/h3-7,12H,8-9H2,1-2H3;3H2,1-2H3
InChIKeyUOMOCMSMORRLJN-UHFFFAOYSA-N
XLogP4.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-acetyloxy-4-phenylbutyl) acetate
CID 15049204
[(2R,4S)-4,5-diacetyloxy-2-hydroxypentyl] benzoate
CID 20598918
2-phenylsulfanylpropyl acetate
CID 15563434
[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate
CID 91758706
azane;2,3-diacetyloxypropyl acetate;hydrochloride
CID 173356168
[2-acetyloxy-3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl] acetate
CID 11114354
[(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate
CID 10806920
2-acetyloxybutyl 4-methylbenzoate;4-methylbenzoic acid
CID 145100214
[2-acetyloxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate
CID 71619029
(1-oxo-1-phenylsulfanylbutan-2-yl) acetate
CID 13327293
[2-[2-(2-acetyloxy-1-ethoxyethoxy)phenoxy]-2-ethoxyethyl] acetate
CID 140556771
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-(phenyldisulfanyl)propyl] acetate;propane?
The IUPAC name of [2-acetyloxy-3-(phenyldisulfanyl)propyl] acetate;propane (CID 91318264) is [2-acetyloxy-3-(phenyldisulfanyl)propyl] acetate;propane.
What is the SMILES notation for [2-acetyloxy-3-(phenyldisulfanyl)propyl] acetate;propane?
The canonical SMILES for [2-acetyloxy-3-(phenyldisulfanyl)propyl] acetate;propane is CC(=O)OCC(CSSc1ccccc1)OC(C)=O.CCC.
What is the InChIKey of [2-acetyloxy-3-(phenyldisulfanyl)propyl] acetate;propane?
The InChIKey is UOMOCMSMORRLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S2.C3H8/c1-10(14)16-8-12(17-11(2)15)9-18-19-13-6-4-3-5-7-13;1-3-2/h3-7,12H,8-9H2,1-2H3;3H2,1-2H3.
What are the key properties of [2-acetyloxy-3-(phenyldisulfanyl)propyl] acetate;propane?
[2-acetyloxy-3-(phenyldisulfanyl)propyl] acetate;propane has a molecular weight of 344.50 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-(phenyldisulfanyl)propyl] acetate;propane is sourced from PubChem (CID 91318264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).