acetyl 2-phenyl-3-sulfanylpropanoate

C11H12O3S — CID 141200129

IUPACacetyl 2-phenyl-3-sulfanylpropanoate
SMILESCC(=O)OC(=O)C(CS)c1ccccc1
InChIInChI=1S/C11H12O3S/c1-8(12)14-11(13)10(7-15)9-5-3-2-4-6-9/h2-6,10,15H,7H2,1H3
InChIKeyMANHGSJPNWCSDW-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.79
Rot. Bonds3

About acetyl 2-phenyl-3-sulfanylpropanoate

acetyl 2-phenyl-3-sulfanylpropanoate (PubChem CID 141200129) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is acetyl 2-phenyl-3-sulfanylpropanoate.

Molecular Properties

Compound Nameacetyl 2-phenyl-3-sulfanylpropanoate
PubChem CID141200129
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Nameacetyl 2-phenyl-3-sulfanylpropanoate
SMILESCC(=O)OC(=O)C(CS)c1ccccc1
InChIInChI=1S/C11H12O3S/c1-8(12)14-11(13)10(7-15)9-5-3-2-4-6-9/h2-6,10,15H,7H2,1H3
InChIKeyMANHGSJPNWCSDW-UHFFFAOYSA-N
XLogP1.79
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

acetyl (2R)-2-acetyloxy-2-phenylacetate
CID 57080873
acetyl 3-oxo-2-phenylbutanoate
CID 174449027
2-phenylhexadecanoyl 2-phenylhexadecanoate
CID 89240017
carbonochloridoyl 2-phenylbutanoate
CID 88710388
acetyl 4-oxo-2-phenylbutaneperoxoate
CID 142664456
methyl (2R)-3-amino-2-phenylpropanoate
CID 7183129
amino 2-phenylbutanoate
CID 21430295
4-oxo-2-phenylhexanoic acid
CID 13284198
[(2S)-2-phenylpropyl] acetate
CID 10261650
2-methyl-3-phenyl-4-sulfanylbutanoic acid
CID 174651583
methyl 2-(4-fluorophenyl)-3-sulfanylpropanoate
CID 117245362
sulfanyl 2-phenylpentanoate
CID 174681002

Frequently Asked Questions

What is the IUPAC name of acetyl 2-phenyl-3-sulfanylpropanoate?
The IUPAC name of acetyl 2-phenyl-3-sulfanylpropanoate (CID 141200129) is acetyl 2-phenyl-3-sulfanylpropanoate.
What is the SMILES notation for acetyl 2-phenyl-3-sulfanylpropanoate?
The canonical SMILES for acetyl 2-phenyl-3-sulfanylpropanoate is CC(=O)OC(=O)C(CS)c1ccccc1.
What is the InChIKey of acetyl 2-phenyl-3-sulfanylpropanoate?
The InChIKey is MANHGSJPNWCSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-8(12)14-11(13)10(7-15)9-5-3-2-4-6-9/h2-6,10,15H,7H2,1H3.
What are the key properties of acetyl 2-phenyl-3-sulfanylpropanoate?
acetyl 2-phenyl-3-sulfanylpropanoate has a molecular weight of 224.28 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-phenyl-3-sulfanylpropanoate is sourced from PubChem (CID 141200129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).