1-[(R)-2-ethoxyethylsulfinyl]-4-methylbenzene

C11H16O2S — CID 15004745

IUPAC1-[(R)-2-ethoxyethylsulfinyl]-4-methylbenzene
SMILESCCOCC[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C11H16O2S/c1-3-13-8-9-14(12)11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3/t14-/m1/s1
InChIKeyPHNDBWFKFWNNMF-CQSZACIVSA-N
MW212.31 g/mol
LogP2.14
Rot. Bonds5

About 1-[(R)-2-ethoxyethylsulfinyl]-4-methylbenzene

1-[(R)-2-ethoxyethylsulfinyl]-4-methylbenzene (PubChem CID 15004745) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 1-[(R)-2-ethoxyethylsulfinyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(R)-2-ethoxyethylsulfinyl]-4-methylbenzene
PubChem CID15004745
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name1-[(R)-2-ethoxyethylsulfinyl]-4-methylbenzene
SMILESCCOCC[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C11H16O2S/c1-3-13-8-9-14(12)11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3/t14-/m1/s1
InChIKeyPHNDBWFKFWNNMF-CQSZACIVSA-N
XLogP2.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Sulfone, allyl p-tolyl
CID 96276
1-(Ethylsulfonyl)-4-methylbenzene
CID 97651
P-Tolyl vinyl sulfone
CID 79665
p-Tolyl methyl sulfone
CID 18521
Methyl 4-methylphenylsulfoxide
CID 136743
Methanol, 1-[(4-methylphenyl)sulfonyl]-
CID 75131
(p-Tolylsulphonyl)acetone
CID 79327
Ethanol, 2-[(4-methylphenyl)sulfonyl]-
CID 89682
Methyl (4-methylbenzene-1-sulfonyl)acetate
CID 39660
4-(Ethylthio)toluene
CID 136431
Ethanol, 2-[(4-methylphenyl)thio]-
CID 83313
Acetic acid, thio-, S,S'-(2-hydroxytrimethylene) ester, p-toluenesulfonate
CID 55328

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-2-ethoxyethylsulfinyl]-4-methylbenzene?
The IUPAC name of 1-[(R)-2-ethoxyethylsulfinyl]-4-methylbenzene (CID 15004745) is 1-[(R)-2-ethoxyethylsulfinyl]-4-methylbenzene.
What is the SMILES notation for 1-[(R)-2-ethoxyethylsulfinyl]-4-methylbenzene?
The canonical SMILES for 1-[(R)-2-ethoxyethylsulfinyl]-4-methylbenzene is CCOCC[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(R)-2-ethoxyethylsulfinyl]-4-methylbenzene?
The InChIKey is PHNDBWFKFWNNMF-CQSZACIVSA-N. The full InChI is InChI=1S/C11H16O2S/c1-3-13-8-9-14(12)11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3/t14-/m1/s1.
What are the key properties of 1-[(R)-2-ethoxyethylsulfinyl]-4-methylbenzene?
1-[(R)-2-ethoxyethylsulfinyl]-4-methylbenzene has a molecular weight of 212.31 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-2-ethoxyethylsulfinyl]-4-methylbenzene is sourced from PubChem (CID 15004745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).