1-methoxy-3-(4-propan-2-ylphenyl)sulfinylpropan-2-one

C13H18O3S — CID 107511642

IUPAC1-methoxy-3-(4-propan-2-ylphenyl)sulfinylpropan-2-one
SMILESCOCC(=O)CS(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C13H18O3S/c1-10(2)11-4-6-13(7-5-11)17(15)9-12(14)8-16-3/h4-7,10H,8-9H2,1-3H3
InChIKeyPLGASXKOPJEJOL-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.13
Rot. Bonds6

About 1-methoxy-3-(4-propan-2-ylphenyl)sulfinylpropan-2-one

1-methoxy-3-(4-propan-2-ylphenyl)sulfinylpropan-2-one (PubChem CID 107511642) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-methoxy-3-(4-propan-2-ylphenyl)sulfinylpropan-2-one.

Molecular Properties

Compound Name1-methoxy-3-(4-propan-2-ylphenyl)sulfinylpropan-2-one
PubChem CID107511642
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name1-methoxy-3-(4-propan-2-ylphenyl)sulfinylpropan-2-one
SMILESCOCC(=O)CS(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C13H18O3S/c1-10(2)11-4-6-13(7-5-11)17(15)9-12(14)8-16-3/h4-7,10H,8-9H2,1-3H3
InChIKeyPLGASXKOPJEJOL-UHFFFAOYSA-N
XLogP2.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-propan-2-ylphenyl)sulfinylbutanoic acid
CID 61302941
2-methoxy-N-[1-(4-propan-2-ylphenyl)ethyl]acetamide
CID 60638432
5-(4-propan-2-ylphenyl)sulfinylpentanoic acid
CID 61302550
3-(methylamino)-4-(4-propan-2-ylphenyl)sulfinylbutan-1-ol
CID 64900376
4-(4-propan-2-ylphenyl)sulfinylbutan-2-amine
CID 64659709
methyl (E)-3-(4-propan-2-ylphenyl)sulfinylprop-2-enoate
CID 106435977
1-(3,3-diethoxypropylsulfinyl)-4-propan-2-ylbenzene
CID 64641264
methyl 6-[(S)-(4-methylphenyl)sulfinyl]-5-oxohexanoate
CID 14889052
5-(4-propan-2-ylphenyl)sulfinylpentanenitrile
CID 63791236
1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione
CID 166515280
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-methoxyacetate
CID 8018761
2-methoxy-1-(2-methoxy-5-propan-2-ylphenyl)ethanone
CID 82053950

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-(4-propan-2-ylphenyl)sulfinylpropan-2-one?
The IUPAC name of 1-methoxy-3-(4-propan-2-ylphenyl)sulfinylpropan-2-one (CID 107511642) is 1-methoxy-3-(4-propan-2-ylphenyl)sulfinylpropan-2-one.
What is the SMILES notation for 1-methoxy-3-(4-propan-2-ylphenyl)sulfinylpropan-2-one?
The canonical SMILES for 1-methoxy-3-(4-propan-2-ylphenyl)sulfinylpropan-2-one is COCC(=O)CS(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of 1-methoxy-3-(4-propan-2-ylphenyl)sulfinylpropan-2-one?
The InChIKey is PLGASXKOPJEJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-10(2)11-4-6-13(7-5-11)17(15)9-12(14)8-16-3/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 1-methoxy-3-(4-propan-2-ylphenyl)sulfinylpropan-2-one?
1-methoxy-3-(4-propan-2-ylphenyl)sulfinylpropan-2-one has a molecular weight of 254.35 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-(4-propan-2-ylphenyl)sulfinylpropan-2-one is sourced from PubChem (CID 107511642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).