1-hydroxy-4-phenylbutan-2-one;S-(2-oxo-4-phenylbutyl) ethanethioate

C22H26O4S — CID 87718174

IUPAC1-hydroxy-4-phenylbutan-2-one;S-(2-oxo-4-phenylbutyl) ethanethioate
SMILESCC(=O)SCC(=O)CCc1ccccc1.O=C(CO)CCc1ccccc1
InChIInChI=1S/C12H14O2S.C10H12O2/c1-10(13)15-9-12(14)8-7-11-5-3-2-4-6-11;11-8-10(12)7-6-9-4-2-1-3-5-9/h2-6H,7-9H2,1H3;1-5,11H,6-8H2
InChIKeyCGCQDCJTXHHZTE-UHFFFAOYSA-N
MW386.51 g/mol
LogP3.65
Rot. Bonds9

About 1-hydroxy-4-phenylbutan-2-one;S-(2-oxo-4-phenylbutyl) ethanethioate

1-hydroxy-4-phenylbutan-2-one;S-(2-oxo-4-phenylbutyl) ethanethioate (PubChem CID 87718174) has the molecular formula C22H26O4S and a molecular weight of 386.51 g/mol. Its IUPAC name is 1-hydroxy-4-phenylbutan-2-one;S-(2-oxo-4-phenylbutyl) ethanethioate.

Molecular Properties

Compound Name1-hydroxy-4-phenylbutan-2-one;S-(2-oxo-4-phenylbutyl) ethanethioate
PubChem CID87718174
Molecular FormulaC22H26O4S
Molecular Weight386.51 g/mol
Exact Mass386.16
IUPAC Name1-hydroxy-4-phenylbutan-2-one;S-(2-oxo-4-phenylbutyl) ethanethioate
SMILESCC(=O)SCC(=O)CCc1ccccc1.O=C(CO)CCc1ccccc1
InChIInChI=1S/C12H14O2S.C10H12O2/c1-10(13)15-9-12(14)8-7-11-5-3-2-4-6-11;11-8-10(12)7-6-9-4-2-1-3-5-9/h2-6H,7-9H2,1H3;1-5,11H,6-8H2
InChIKeyCGCQDCJTXHHZTE-UHFFFAOYSA-N
XLogP3.65
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-(3-phenylpropyl) ethanethioate
CID 11008825
1-hydroxy-4-(4-methylphenyl)butan-2-one
CID 22628483
methanamine;1-phenylpentan-3-one
CID 167492251
1-phenylnonane-3,5-dione
CID 14763643
1-cyclohexylsulfanyl-4-phenylbutan-2-one
CID 65139379
7-chloro-1-phenylheptan-3-one
CID 57471587
1-(4-tert-butylphenyl)-5-phenylpentan-3-one
CID 71658450
ethane;1-hydroxy-3-phenylpropan-2-one
CID 91537381
1,9-diphenylnonan-5-one
CID 23467830
phenol;4-phenylbutan-2-one
CID 160537429
8-methyl-1-phenyl-7-propan-2-ylnonan-3-one
CID 167622753
lanthanum;3-phenylpropanoic acid
CID 174887955

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-phenylbutan-2-one;S-(2-oxo-4-phenylbutyl) ethanethioate?
The IUPAC name of 1-hydroxy-4-phenylbutan-2-one;S-(2-oxo-4-phenylbutyl) ethanethioate (CID 87718174) is 1-hydroxy-4-phenylbutan-2-one;S-(2-oxo-4-phenylbutyl) ethanethioate.
What is the SMILES notation for 1-hydroxy-4-phenylbutan-2-one;S-(2-oxo-4-phenylbutyl) ethanethioate?
The canonical SMILES for 1-hydroxy-4-phenylbutan-2-one;S-(2-oxo-4-phenylbutyl) ethanethioate is CC(=O)SCC(=O)CCc1ccccc1.O=C(CO)CCc1ccccc1.
What is the InChIKey of 1-hydroxy-4-phenylbutan-2-one;S-(2-oxo-4-phenylbutyl) ethanethioate?
The InChIKey is CGCQDCJTXHHZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S.C10H12O2/c1-10(13)15-9-12(14)8-7-11-5-3-2-4-6-11;11-8-10(12)7-6-9-4-2-1-3-5-9/h2-6H,7-9H2,1H3;1-5,11H,6-8H2.
What are the key properties of 1-hydroxy-4-phenylbutan-2-one;S-(2-oxo-4-phenylbutyl) ethanethioate?
1-hydroxy-4-phenylbutan-2-one;S-(2-oxo-4-phenylbutyl) ethanethioate has a molecular weight of 386.51 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-phenylbutan-2-one;S-(2-oxo-4-phenylbutyl) ethanethioate is sourced from PubChem (CID 87718174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).