S-(1-oxo-1-phenylpropan-2-yl) ethanethioate

C11H12O2S — CID 121219980

IUPACS-(1-oxo-1-phenylpropan-2-yl) ethanethioate
SMILESCC(=O)SC(C)C(=O)c1ccccc1
InChIInChI=1S/C11H12O2S/c1-8(14-9(2)12)11(13)10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKeyZHTZRCVSLAXNFW-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.54
Rot. Bonds3

About S-(1-oxo-1-phenylpropan-2-yl) ethanethioate

S-(1-oxo-1-phenylpropan-2-yl) ethanethioate (PubChem CID 121219980) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is S-(1-oxo-1-phenylpropan-2-yl) ethanethioate.

Molecular Properties

Compound NameS-(1-oxo-1-phenylpropan-2-yl) ethanethioate
PubChem CID121219980
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC NameS-(1-oxo-1-phenylpropan-2-yl) ethanethioate
SMILESCC(=O)SC(C)C(=O)c1ccccc1
InChIInChI=1S/C11H12O2S/c1-8(14-9(2)12)11(13)10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKeyZHTZRCVSLAXNFW-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-2-propan-2-ylsulfanylpropan-1-one
CID 60885385
2-[(1-oxo-1-phenylpropan-2-yl)tetrasulfanyl]-1-phenylpropan-1-one
CID 101130768
(2S)-2-methyl-3-oxo-3-phenylpropanal
CID 93475619
2-methyl-1-phenylpropan-1-one;1-phenylethanone
CID 162124258
N-[4-(1-oxo-1-phenylpropan-2-yl)sulfanylphenyl]acetamide
CID 43413830
2-naphthalen-2-ylsulfanyl-1-phenylpropan-1-one
CID 43411864
2-bromo-1-phenylpropan-1-one;ethane
CID 91095802
2-methyl-3-oxo-3-phenylpropanethioamide
CID 91606051
2-methyl-1-phenylpropan-1-one;2-methylprop-2-enoic acid
CID 175602127
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
(E)-N-acetyl-3-[1-(4-bromophenyl)-1-oxopropan-2-yl]sulfanyl-N-methyl-3-phenylprop-2-enamide
CID 15537336
(2R)-2-amino-3-methyl-1-phenylbutan-1-one
CID 23245859

Frequently Asked Questions

What is the IUPAC name of S-(1-oxo-1-phenylpropan-2-yl) ethanethioate?
The IUPAC name of S-(1-oxo-1-phenylpropan-2-yl) ethanethioate (CID 121219980) is S-(1-oxo-1-phenylpropan-2-yl) ethanethioate.
What is the SMILES notation for S-(1-oxo-1-phenylpropan-2-yl) ethanethioate?
The canonical SMILES for S-(1-oxo-1-phenylpropan-2-yl) ethanethioate is CC(=O)SC(C)C(=O)c1ccccc1.
What is the InChIKey of S-(1-oxo-1-phenylpropan-2-yl) ethanethioate?
The InChIKey is ZHTZRCVSLAXNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-8(14-9(2)12)11(13)10-6-4-3-5-7-10/h3-8H,1-2H3.
What are the key properties of S-(1-oxo-1-phenylpropan-2-yl) ethanethioate?
S-(1-oxo-1-phenylpropan-2-yl) ethanethioate has a molecular weight of 208.28 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1-oxo-1-phenylpropan-2-yl) ethanethioate is sourced from PubChem (CID 121219980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).