4-oxo-4-phenylbutanethioic S-acid

C10H10O2S — CID 54460780

IUPAC4-oxo-4-phenylbutanethioic S-acid
SMILESO=C(S)CCC(=O)c1ccccc1
InChIInChI=1S/C10H10O2S/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)
InChIKeyXBLFXAJOXFWTSF-UHFFFAOYSA-N
MW194.26 g/mol
LogP2.11
Rot. Bonds4

About 4-oxo-4-phenylbutanethioic S-acid

4-oxo-4-phenylbutanethioic S-acid (PubChem CID 54460780) has the molecular formula C10H10O2S and a molecular weight of 194.26 g/mol. Its IUPAC name is 4-oxo-4-phenylbutanethioic S-acid.

Molecular Properties

Compound Name4-oxo-4-phenylbutanethioic S-acid
PubChem CID54460780
Molecular FormulaC10H10O2S
Molecular Weight194.26 g/mol
Exact Mass194.04
IUPAC Name4-oxo-4-phenylbutanethioic S-acid
SMILESO=C(S)CCC(=O)c1ccccc1
InChIInChI=1S/C10H10O2S/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)
InChIKeyXBLFXAJOXFWTSF-UHFFFAOYSA-N
XLogP2.11
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,8-diphenyloctane-1,4,8-trione
CID 140639847
4-oxo-4-phenylbutanoyl chloride
CID 10932389
1,15-diphenylpentadecane-1,15-dione
CID 159981687
methanethiol;1-phenylbutan-1-one
CID 143799522
1-phenylbutan-1-one
CID 10315
4-oxo-4-phenylbutanethioyl chloride
CID 20539697
(4-oxo-4-phenylbutanoyl)azanide;bis(yttrium);dihydrate
CID 176803320
1-phenylbutan-1-one;hydrobromide
CID 139638507
ethane;3-hydroxy-1-phenylpropan-1-one
CID 90864393
1-phenylnonane-1,4-dione
CID 570990
1,8-diphenyloctane-1,3,8-trione
CID 140639735
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-phenylbutanethioic S-acid?
The IUPAC name of 4-oxo-4-phenylbutanethioic S-acid (CID 54460780) is 4-oxo-4-phenylbutanethioic S-acid.
What is the SMILES notation for 4-oxo-4-phenylbutanethioic S-acid?
The canonical SMILES for 4-oxo-4-phenylbutanethioic S-acid is O=C(S)CCC(=O)c1ccccc1.
What is the InChIKey of 4-oxo-4-phenylbutanethioic S-acid?
The InChIKey is XBLFXAJOXFWTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13).
What are the key properties of 4-oxo-4-phenylbutanethioic S-acid?
4-oxo-4-phenylbutanethioic S-acid has a molecular weight of 194.26 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-phenylbutanethioic S-acid is sourced from PubChem (CID 54460780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).