2-phenylsulfanylpropyl acetate

C11H14O2S — CID 15563434

IUPAC2-phenylsulfanylpropyl acetate
SMILESCC(=O)OCC(C)Sc1ccccc1
InChIInChI=1S/C11H14O2S/c1-9(8-13-10(2)12)14-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3
InChIKeyMAOPTJSLYSNXTF-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.73
Rot. Bonds4

About 2-phenylsulfanylpropyl acetate

2-phenylsulfanylpropyl acetate (PubChem CID 15563434) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 2-phenylsulfanylpropyl acetate.

Molecular Properties

Compound Name2-phenylsulfanylpropyl acetate
PubChem CID15563434
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name2-phenylsulfanylpropyl acetate
SMILESCC(=O)OCC(C)Sc1ccccc1
InChIInChI=1S/C11H14O2S/c1-9(8-13-10(2)12)14-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3
InChIKeyMAOPTJSLYSNXTF-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-fluoropropan-2-ylsulfanylbenzene
CID 15563457
[(2S)-2-phenylpropyl] acetate
CID 10261650
methyl 3-phenylsulfanylbutanoate
CID 10750953
2-methylpropyl acetate;toluene
CID 19602176
5-phenylsulfanylhexan-3-one
CID 11275800
3-phenylsulfanylbutanehydrazide
CID 63582257
methyl 2-oxo-4-phenylsulfanylpentanoate
CID 10889971
[2-acetyloxy-3-(phenyldisulfanyl)propyl] acetate;propane
CID 91318264
[(2S)-butan-2-yl]sulfanylbenzene
CID 12812299
2,2-dimethyl-N'-[(2S)-2-phenylsulfanylpropyl]propanediamide
CID 100665662
[dideuterio(phenylsulfanyl)(113C)methyl] acetate
CID 11217659
[(2S)-3-[iodo(triphenyl)-λ5-phosphanyl]-2-methylpropyl] acetate
CID 134994831

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylpropyl acetate?
The IUPAC name of 2-phenylsulfanylpropyl acetate (CID 15563434) is 2-phenylsulfanylpropyl acetate.
What is the SMILES notation for 2-phenylsulfanylpropyl acetate?
The canonical SMILES for 2-phenylsulfanylpropyl acetate is CC(=O)OCC(C)Sc1ccccc1.
What is the InChIKey of 2-phenylsulfanylpropyl acetate?
The InChIKey is MAOPTJSLYSNXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-9(8-13-10(2)12)14-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3.
What are the key properties of 2-phenylsulfanylpropyl acetate?
2-phenylsulfanylpropyl acetate has a molecular weight of 210.30 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylpropyl acetate is sourced from PubChem (CID 15563434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).