S-(3-oxo-3-phenylpropyl) 3-methylbutanethioate

C14H18O2S — CID 122700215

IUPACS-(3-oxo-3-phenylpropyl) 3-methylbutanethioate
SMILESCC(C)CC(=O)SCCC(=O)c1ccccc1
InChIInChI=1S/C14H18O2S/c1-11(2)10-14(16)17-9-8-13(15)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyMZDNCVCBSLNOGC-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.57
Rot. Bonds6

About S-(3-oxo-3-phenylpropyl) 3-methylbutanethioate

S-(3-oxo-3-phenylpropyl) 3-methylbutanethioate (PubChem CID 122700215) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is S-(3-oxo-3-phenylpropyl) 3-methylbutanethioate.

Molecular Properties

Compound NameS-(3-oxo-3-phenylpropyl) 3-methylbutanethioate
PubChem CID122700215
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC NameS-(3-oxo-3-phenylpropyl) 3-methylbutanethioate
SMILESCC(C)CC(=O)SCCC(=O)c1ccccc1
InChIInChI=1S/C14H18O2S/c1-11(2)10-14(16)17-9-8-13(15)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyMZDNCVCBSLNOGC-UHFFFAOYSA-N
XLogP3.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.57
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

6-methyl-1-phenylheptan-1-one
CID 64505975
2,6-dimethylheptan-4-one;3-methyl-1-phenylbutan-1-one
CID 174883238
18-methyl-1-phenylnonadecan-1-one
CID 141198244
3-[2-(3-oxo-3-phenylpropyl)sulfanylethylsulfanyl]-1-phenylpropan-1-one
CID 4144349
(3-oxo-3-phenylpropyl) thiohypobromite
CID 141050079
1,15-diphenylpentadecane-1,15-dione
CID 159981687
(3R)-3-hydroxy-1-phenylbutan-1-one
CID 5324981
S-dodecyl (3S)-5-oxo-3,5-diphenylpentanethioate
CID 11974271
5-hydroxy-1-phenylhexane-1,4-dione
CID 102259650
2-methyl-5-oxo-5-phenylpentanoic acid
CID 13462808
4-chloro-1-phenylpentan-1-one
CID 14472970
4-[methyl(1-methylsulfanylpropan-2-yl)amino]-1-phenylbutan-1-one
CID 112662103

Frequently Asked Questions

What is the IUPAC name of S-(3-oxo-3-phenylpropyl) 3-methylbutanethioate?
The IUPAC name of S-(3-oxo-3-phenylpropyl) 3-methylbutanethioate (CID 122700215) is S-(3-oxo-3-phenylpropyl) 3-methylbutanethioate.
What is the SMILES notation for S-(3-oxo-3-phenylpropyl) 3-methylbutanethioate?
The canonical SMILES for S-(3-oxo-3-phenylpropyl) 3-methylbutanethioate is CC(C)CC(=O)SCCC(=O)c1ccccc1.
What is the InChIKey of S-(3-oxo-3-phenylpropyl) 3-methylbutanethioate?
The InChIKey is MZDNCVCBSLNOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-11(2)10-14(16)17-9-8-13(15)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3.
What are the key properties of S-(3-oxo-3-phenylpropyl) 3-methylbutanethioate?
S-(3-oxo-3-phenylpropyl) 3-methylbutanethioate has a molecular weight of 250.36 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-oxo-3-phenylpropyl) 3-methylbutanethioate is sourced from PubChem (CID 122700215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).