methyl 2-oxo-4-phenylsulfanylpentanoate

C12H14O3S — CID 10889971

IUPACmethyl 2-oxo-4-phenylsulfanylpentanoate
SMILESCOC(=O)C(=O)CC(C)Sc1ccccc1
InChIInChI=1S/C12H14O3S/c1-9(8-11(13)12(14)15-2)16-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyMVEWCEOYIXVSHJ-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.30
Rot. Bonds5

About methyl 2-oxo-4-phenylsulfanylpentanoate

methyl 2-oxo-4-phenylsulfanylpentanoate (PubChem CID 10889971) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is methyl 2-oxo-4-phenylsulfanylpentanoate.

Molecular Properties

Compound Namemethyl 2-oxo-4-phenylsulfanylpentanoate
PubChem CID10889971
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Namemethyl 2-oxo-4-phenylsulfanylpentanoate
SMILESCOC(=O)C(=O)CC(C)Sc1ccccc1
InChIInChI=1S/C12H14O3S/c1-9(8-11(13)12(14)15-2)16-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyMVEWCEOYIXVSHJ-UHFFFAOYSA-N
XLogP2.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-phenylsulfanylbutanoate
CID 10750953
5-phenylsulfanylhexan-3-one
CID 11275800
3-phenylsulfanylbutanehydrazide
CID 63582257
2-phenylsulfanylpropyl acetate
CID 15563434
1-methoxy-1-phenylsulfanylpropan-2-one
CID 12617819
methyl (2R,3S)-2-methyl-3-phenylsulfanylbutanoate
CID 10353592
2-methylsulfanyl-N-(2-phenylsulfanylpropyl)propanamide
CID 71994113
[(2S)-butan-2-yl]sulfanylbenzene
CID 12812299
1-fluoropropan-2-ylsulfanylbenzene
CID 15563457
(2S)-2-phenylsulfanylpropanoate
CID 7127744
(2R)-2-amino-N-(2-phenylsulfanylpropyl)propanamide;hydrochloride
CID 119335478
3-phenylsulfanylbutanimidamide
CID 60915236

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-4-phenylsulfanylpentanoate?
The IUPAC name of methyl 2-oxo-4-phenylsulfanylpentanoate (CID 10889971) is methyl 2-oxo-4-phenylsulfanylpentanoate.
What is the SMILES notation for methyl 2-oxo-4-phenylsulfanylpentanoate?
The canonical SMILES for methyl 2-oxo-4-phenylsulfanylpentanoate is COC(=O)C(=O)CC(C)Sc1ccccc1.
What is the InChIKey of methyl 2-oxo-4-phenylsulfanylpentanoate?
The InChIKey is MVEWCEOYIXVSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-9(8-11(13)12(14)15-2)16-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3.
What are the key properties of methyl 2-oxo-4-phenylsulfanylpentanoate?
methyl 2-oxo-4-phenylsulfanylpentanoate has a molecular weight of 238.31 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-4-phenylsulfanylpentanoate is sourced from PubChem (CID 10889971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).