(3S)-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one

C15H22O5S — CID 10957997

IUPAC(3S)-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one
SMILESCOCCOCO[C@@H](C)C(=O)C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C15H22O5S/c1-12-4-6-14(7-5-12)21(17)10-15(16)13(2)20-11-19-9-8-18-3/h4-7,13H,8-11H2,1-3H3/t13-,21+/m0/s1
InChIKeyUKOPSUOWISSDCG-YEJXKQKISA-N
MW314.40 g/mol
LogP1.70
Rot. Bonds10

About (3S)-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one

(3S)-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one (PubChem CID 10957997) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is (3S)-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one.

Molecular Properties

Compound Name(3S)-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one
PubChem CID10957997
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Name(3S)-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one
SMILESCOCCOCO[C@@H](C)C(=O)C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C15H22O5S/c1-12-4-6-14(7-5-12)21(17)10-15(16)13(2)20-11-19-9-8-18-3/h4-7,13H,8-11H2,1-3H3/t13-,21+/m0/s1
InChIKeyUKOPSUOWISSDCG-YEJXKQKISA-N
XLogP1.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Propanoic acid, 3-((4-methylphenyl)sulfonyl)-2-oxo-, ethyl ester
CID 3042011
1-[1-Fluoro-3-(methoxymethoxy)propyl]sulfonyl-4-methylbenzene
CID 121011793
2-[2-(4-Methylbenzene-1-sulfonyl)ethyl]-1,3-dioxolane
CID 12538998
[3-Fluoro-1-hydroxy-1-(4-methylphenyl)sulfonylpropan-2-yl]oxymethyl acetate
CID 67841886
3-Methoxy-1-(4-methylbenzene-1-sulfonyl)-1-(methylsulfanyl)propan-2-one
CID 13978164
(3S)-3-(2-methoxyethoxymethoxy)-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one
CID 14188348
S-(4-methylphenyl) (4S,5S)-5-methyl-2-oxo-1,3-dioxolane-4-carbothioate
CID 23634812
(4R,5S)-4-ethyl-2,2-dimethyl-5-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxolane
CID 101757726
1-[3,3-Di(propan-2-yloxy)propylsulfonyl]-4-methylbenzene
CID 134834395
Lithium 2-methyl-2-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolane
CID 135051165
2-[2-[(R)-(4-methylphenyl)sulfinyl]ethyl]-1,3-dioxolane
CID 139037149
1-[(2S)-3-fluoro-2-(methoxymethoxy)propyl]sulfinyl-4-methylbenzene
CID 21727898

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one?
The IUPAC name of (3S)-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one (CID 10957997) is (3S)-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one.
What is the SMILES notation for (3S)-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one?
The canonical SMILES for (3S)-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one is COCCOCO[C@@H](C)C(=O)C[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (3S)-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one?
The InChIKey is UKOPSUOWISSDCG-YEJXKQKISA-N. The full InChI is InChI=1S/C15H22O5S/c1-12-4-6-14(7-5-12)21(17)10-15(16)13(2)20-11-19-9-8-18-3/h4-7,13H,8-11H2,1-3H3/t13-,21+/m0/s1.
What are the key properties of (3S)-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one?
(3S)-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one has a molecular weight of 314.40 g/mol, XLogP of 1.70, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one is sourced from PubChem (CID 10957997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).