1-(2,2-dimethoxyethylsulfinyl)-4-methylbenzene

C11H16O3S — CID 66220895

IUPAC1-(2,2-dimethoxyethylsulfinyl)-4-methylbenzene
SMILESCOC(CS(=O)c1ccc(C)cc1)OC
InChIInChI=1S/C11H16O3S/c1-9-4-6-10(7-5-9)15(12)8-11(13-2)14-3/h4-7,11H,8H2,1-3H3
InChIKeyJWFIIIYGHXOHGF-UHFFFAOYSA-N
MW228.31 g/mol
LogP1.72
Rot. Bonds5

About 1-(2,2-dimethoxyethylsulfinyl)-4-methylbenzene

1-(2,2-dimethoxyethylsulfinyl)-4-methylbenzene (PubChem CID 66220895) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethylsulfinyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(2,2-dimethoxyethylsulfinyl)-4-methylbenzene
PubChem CID66220895
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name1-(2,2-dimethoxyethylsulfinyl)-4-methylbenzene
SMILESCOC(CS(=O)c1ccc(C)cc1)OC
InChIInChI=1S/C11H16O3S/c1-9-4-6-10(7-5-9)15(12)8-11(13-2)14-3/h4-7,11H,8H2,1-3H3
InChIKeyJWFIIIYGHXOHGF-UHFFFAOYSA-N
XLogP1.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 51.72
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

(2R)-1-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10932431
1-methoxy-N-methyl-3-(4-methylphenyl)sulfinylpropan-2-amine
CID 107508710
1-(4-methylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol
CID 115476871
(2R,3S)-1-bromo-4-(4-methylphenyl)sulfinylbutane-2,3-diol
CID 100945060
(2R)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylpropan-2-ol
CID 102096195
methyl (5R)-5-hydroxy-6-(4-methylphenyl)sulfinyl-3-oxohexanoate
CID 100993061
(2S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]hexanenitrile
CID 11242137
(2R)-1-[(R)-(4-methylphenyl)sulfinyl]but-3-en-2-amine;hydrochloride
CID 44633422
(2S,4R)-5-[(R)-(4-methylphenyl)sulfinyl]pentane-1,2,4-triol
CID 44545147
(1R)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 13026508
N-ethyl-1-(4-methylphenyl)sulfinylbutan-2-amine
CID 64659057
(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 13026509

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethylsulfinyl)-4-methylbenzene?
The IUPAC name of 1-(2,2-dimethoxyethylsulfinyl)-4-methylbenzene (CID 66220895) is 1-(2,2-dimethoxyethylsulfinyl)-4-methylbenzene.
What is the SMILES notation for 1-(2,2-dimethoxyethylsulfinyl)-4-methylbenzene?
The canonical SMILES for 1-(2,2-dimethoxyethylsulfinyl)-4-methylbenzene is COC(CS(=O)c1ccc(C)cc1)OC.
What is the InChIKey of 1-(2,2-dimethoxyethylsulfinyl)-4-methylbenzene?
The InChIKey is JWFIIIYGHXOHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-9-4-6-10(7-5-9)15(12)8-11(13-2)14-3/h4-7,11H,8H2,1-3H3.
What are the key properties of 1-(2,2-dimethoxyethylsulfinyl)-4-methylbenzene?
1-(2,2-dimethoxyethylsulfinyl)-4-methylbenzene has a molecular weight of 228.31 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethylsulfinyl)-4-methylbenzene is sourced from PubChem (CID 66220895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).