4-methoxy-4-phenylsulfanylbutan-2-one

C11H14O2S — CID 134855251

IUPAC4-methoxy-4-phenylsulfanylbutan-2-one
SMILESCOC(CC(C)=O)Sc1ccccc1
InChIInChI=1S/C11H14O2S/c1-9(12)8-11(13-2)14-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3
InChIKeyKICKQVIWLRYKIM-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.73
Rot. Bonds5

About 4-methoxy-4-phenylsulfanylbutan-2-one

4-methoxy-4-phenylsulfanylbutan-2-one (PubChem CID 134855251) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 4-methoxy-4-phenylsulfanylbutan-2-one.

Molecular Properties

Compound Name4-methoxy-4-phenylsulfanylbutan-2-one
PubChem CID134855251
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name4-methoxy-4-phenylsulfanylbutan-2-one
SMILESCOC(CC(C)=O)Sc1ccccc1
InChIInChI=1S/C11H14O2S/c1-9(12)8-11(13-2)14-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3
InChIKeyKICKQVIWLRYKIM-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.73
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

17277-58-6
CID 123375
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
3-Phenylthiopropan-2-one
CID 247129
(4-Fluorophenylthio)propan-2-one
CID 2737496
Ethyl Fluoro(phenylthio)acetate
CID 11148583
1-(Phenylsulfonyl)butan-2-one
CID 11031155
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367
Methyl-4-(phenylthio)butanoate
CID 12718409
4-(Phenylsulfanyl)but-3-en-2-one
CID 6269152
Methyl 3-(phenylthio)isobutyrate
CID 94772
5-Benzenesulfonylpentan-2-one
CID 345621

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-phenylsulfanylbutan-2-one?
The IUPAC name of 4-methoxy-4-phenylsulfanylbutan-2-one (CID 134855251) is 4-methoxy-4-phenylsulfanylbutan-2-one.
What is the SMILES notation for 4-methoxy-4-phenylsulfanylbutan-2-one?
The canonical SMILES for 4-methoxy-4-phenylsulfanylbutan-2-one is COC(CC(C)=O)Sc1ccccc1.
What is the InChIKey of 4-methoxy-4-phenylsulfanylbutan-2-one?
The InChIKey is KICKQVIWLRYKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-9(12)8-11(13-2)14-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3.
What are the key properties of 4-methoxy-4-phenylsulfanylbutan-2-one?
4-methoxy-4-phenylsulfanylbutan-2-one has a molecular weight of 210.30 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-phenylsulfanylbutan-2-one is sourced from PubChem (CID 134855251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).