1-methoxy-3-methyl-1-phenylsulfanylbutan-2-one

C12H16O2S — CID 146165413

IUPAC1-methoxy-3-methyl-1-phenylsulfanylbutan-2-one
SMILESCOC(Sc1ccccc1)C(=O)C(C)C
InChIInChI=1S/C12H16O2S/c1-9(2)11(13)12(14-3)15-10-7-5-4-6-8-10/h4-9,12H,1-3H3
InChIKeyBUGJFEVRKZPLTA-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.98
Rot. Bonds5

About 1-methoxy-3-methyl-1-phenylsulfanylbutan-2-one

1-methoxy-3-methyl-1-phenylsulfanylbutan-2-one (PubChem CID 146165413) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is 1-methoxy-3-methyl-1-phenylsulfanylbutan-2-one.

Molecular Properties

Compound Name1-methoxy-3-methyl-1-phenylsulfanylbutan-2-one
PubChem CID146165413
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name1-methoxy-3-methyl-1-phenylsulfanylbutan-2-one
SMILESCOC(Sc1ccccc1)C(=O)C(C)C
InChIInChI=1S/C12H16O2S/c1-9(2)11(13)12(14-3)15-10-7-5-4-6-8-10/h4-9,12H,1-3H3
InChIKeyBUGJFEVRKZPLTA-UHFFFAOYSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.98
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

Methyl 3-(phenylthio)isobutyrate
CID 94772
3-Methyl-1-phenylsulfanyl-butan-2-one
CID 551265
3,3-Dimethyl-1-(phenylsulfanyl)butan-2-one
CID 4423486
1-Phenylthio-1-acetoxy-3-tert-butyl-propan-2-one
CID 537354
1-Phenylthio-1-acetoxy-2-propanone
CID 538985
1-Ethoxy-1-phenylthio-2-propanone
CID 12622843
Methyl 3-methyl-2-phenylsulfanylbutanoate
CID 12865612
2-Ethoxy-2-(phenylthio)propanal
CID 13552702
2-Butanone, 3-methyl-4-(phenylthio)-
CID 10583984
2-Methyl-3-(phenylsulfanyl)propanal
CID 11073998
4-Methyl-1-phenylsulfanylpentan-3-one
CID 12725355
1-Phenylsulfanylpentane-2,3-dione
CID 15731025

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-methyl-1-phenylsulfanylbutan-2-one?
The IUPAC name of 1-methoxy-3-methyl-1-phenylsulfanylbutan-2-one (CID 146165413) is 1-methoxy-3-methyl-1-phenylsulfanylbutan-2-one.
What is the SMILES notation for 1-methoxy-3-methyl-1-phenylsulfanylbutan-2-one?
The canonical SMILES for 1-methoxy-3-methyl-1-phenylsulfanylbutan-2-one is COC(Sc1ccccc1)C(=O)C(C)C.
What is the InChIKey of 1-methoxy-3-methyl-1-phenylsulfanylbutan-2-one?
The InChIKey is BUGJFEVRKZPLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-9(2)11(13)12(14-3)15-10-7-5-4-6-8-10/h4-9,12H,1-3H3.
What are the key properties of 1-methoxy-3-methyl-1-phenylsulfanylbutan-2-one?
1-methoxy-3-methyl-1-phenylsulfanylbutan-2-one has a molecular weight of 224.32 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-methyl-1-phenylsulfanylbutan-2-one is sourced from PubChem (CID 146165413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).