1-methoxy-1-phenylsulfanylpropan-2-one

C10H12O2S — CID 12617819

IUPAC1-methoxy-1-phenylsulfanylpropan-2-one
SMILESCOC(Sc1ccccc1)C(C)=O
InChIInChI=1S/C10H12O2S/c1-8(11)10(12-2)13-9-6-4-3-5-7-9/h3-7,10H,1-2H3
InChIKeyVBDVDGXYYQIYDW-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.34
Rot. Bonds4

About 1-methoxy-1-phenylsulfanylpropan-2-one

1-methoxy-1-phenylsulfanylpropan-2-one (PubChem CID 12617819) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 1-methoxy-1-phenylsulfanylpropan-2-one.

Molecular Properties

Compound Name1-methoxy-1-phenylsulfanylpropan-2-one
PubChem CID12617819
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name1-methoxy-1-phenylsulfanylpropan-2-one
SMILESCOC(Sc1ccccc1)C(C)=O
InChIInChI=1S/C10H12O2S/c1-8(11)10(12-2)13-9-6-4-3-5-7-9/h3-7,10H,1-2H3
InChIKeyVBDVDGXYYQIYDW-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-ethoxy-1-phenylsulfanylpropan-2-one
CID 12622843
ethyl 2-methoxy-2-phenylsulfanylacetate
CID 15710955
1-(methylamino)-1-phenylsulfanylpropan-2-one
CID 142012924
methyl 2-fluoro-3-methoxy-3-phenylsulfanylpropanoate
CID 84820303
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2-phenylsulfanylethanone
CID 14168824
dimethoxymethylsulfanylbenzene;ethane
CID 90710685
(2S)-2-hydroxy-2-phenylsulfanylacetic acid
CID 69088951
methyl 2-oxo-4-phenylsulfanylpentanoate
CID 10889971
3-phenylsulfanylhexan-2-one
CID 11117277
methyl (2R,3S)-2-methyl-3-phenylsulfanylbutanoate
CID 10353592
2-phenylsulfanylpropyl acetate
CID 15563434
methyl 3-phenylsulfanylbutanoate
CID 10750953

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-1-phenylsulfanylpropan-2-one?
The IUPAC name of 1-methoxy-1-phenylsulfanylpropan-2-one (CID 12617819) is 1-methoxy-1-phenylsulfanylpropan-2-one.
What is the SMILES notation for 1-methoxy-1-phenylsulfanylpropan-2-one?
The canonical SMILES for 1-methoxy-1-phenylsulfanylpropan-2-one is COC(Sc1ccccc1)C(C)=O.
What is the InChIKey of 1-methoxy-1-phenylsulfanylpropan-2-one?
The InChIKey is VBDVDGXYYQIYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-8(11)10(12-2)13-9-6-4-3-5-7-9/h3-7,10H,1-2H3.
What are the key properties of 1-methoxy-1-phenylsulfanylpropan-2-one?
1-methoxy-1-phenylsulfanylpropan-2-one has a molecular weight of 196.27 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-1-phenylsulfanylpropan-2-one is sourced from PubChem (CID 12617819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).