S-(1-phenylethyl) 2-oxopropanethioate

C11H12O2S — CID 88562962

IUPACS-(1-phenylethyl) 2-oxopropanethioate
SMILESCC(=O)C(=O)SC(C)c1ccccc1
InChIInChI=1S/C11H12O2S/c1-8(12)11(13)14-9(2)10-6-4-3-5-7-10/h3-7,9H,1-2H3
InChIKeyOOXDTUBUVBFTOW-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.60
Rot. Bonds3

About S-(1-phenylethyl) 2-oxopropanethioate

S-(1-phenylethyl) 2-oxopropanethioate (PubChem CID 88562962) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is S-(1-phenylethyl) 2-oxopropanethioate.

Molecular Properties

Compound NameS-(1-phenylethyl) 2-oxopropanethioate
PubChem CID88562962
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC NameS-(1-phenylethyl) 2-oxopropanethioate
SMILESCC(=O)C(=O)SC(C)c1ccccc1
InChIInChI=1S/C11H12O2S/c1-8(12)11(13)14-9(2)10-6-4-3-5-7-10/h3-7,9H,1-2H3
InChIKeyOOXDTUBUVBFTOW-UHFFFAOYSA-N
XLogP2.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of S-(1-phenylethyl) 2-oxopropanethioate?
The IUPAC name of S-(1-phenylethyl) 2-oxopropanethioate (CID 88562962) is S-(1-phenylethyl) 2-oxopropanethioate.
What is the SMILES notation for S-(1-phenylethyl) 2-oxopropanethioate?
The canonical SMILES for S-(1-phenylethyl) 2-oxopropanethioate is CC(=O)C(=O)SC(C)c1ccccc1.
What is the InChIKey of S-(1-phenylethyl) 2-oxopropanethioate?
The InChIKey is OOXDTUBUVBFTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-8(12)11(13)14-9(2)10-6-4-3-5-7-10/h3-7,9H,1-2H3.
What are the key properties of S-(1-phenylethyl) 2-oxopropanethioate?
S-(1-phenylethyl) 2-oxopropanethioate has a molecular weight of 208.28 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1-phenylethyl) 2-oxopropanethioate is sourced from PubChem (CID 88562962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).