1-(2-methoxyethylsulfonyl)-3-propan-2-ylbenzene

C12H18O3S — CID 176665964

IUPAC1-(2-methoxyethylsulfonyl)-3-propan-2-ylbenzene
SMILESCOCCS(=O)(=O)c1cccc(C(C)C)c1
InChIInChI=1S/C12H18O3S/c1-10(2)11-5-4-6-12(9-11)16(13,14)8-7-15-3/h4-6,9-10H,7-8H2,1-3H3
InChIKeyMXGLKJOQUOCUND-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.23
Rot. Bonds5

About 1-(2-methoxyethylsulfonyl)-3-propan-2-ylbenzene

1-(2-methoxyethylsulfonyl)-3-propan-2-ylbenzene (PubChem CID 176665964) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is 1-(2-methoxyethylsulfonyl)-3-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(2-methoxyethylsulfonyl)-3-propan-2-ylbenzene
PubChem CID176665964
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name1-(2-methoxyethylsulfonyl)-3-propan-2-ylbenzene
SMILESCOCCS(=O)(=O)c1cccc(C(C)C)c1
InChIInChI=1S/C12H18O3S/c1-10(2)11-5-4-6-12(9-11)16(13,14)8-7-15-3/h4-6,9-10H,7-8H2,1-3H3
InChIKeyMXGLKJOQUOCUND-UHFFFAOYSA-N
XLogP2.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;1-(2-methoxyethylsulfonyl)-3-propan-2-ylbenzene
CID 176665963
2-(3-propan-2-ylphenyl)sulfonylethanol
CID 90145821
1-butylsulfonyl-3-propan-2-ylbenzene
CID 126760572
ethane;1-(2-methoxyethylsulfonyl)-4-propan-2-ylbenzene
CID 145380405
1,4-bis(2-methoxyethylsulfonyl)benzene
CID 121011835
ethyl-dimethylidene-(3-propan-2-ylphenyl)-λ6-sulfane
CID 142264931
1-tert-butylsulfonyl-3-propan-2-ylbenzene
CID 155313432
3-(1-aminoethyl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 61428330
1-pent-4-en-2-yl-3-propylsulfonylbenzene
CID 83926744
2-methoxy-1-(3-methylsulfonylphenyl)ethanamine
CID 112693329
2-methoxy-1-(3-methylsulfonylphenyl)ethanol
CID 115819101
1,3-di(propan-2-yl)benzene;sulfuryl dichloride
CID 174899363

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethylsulfonyl)-3-propan-2-ylbenzene?
The IUPAC name of 1-(2-methoxyethylsulfonyl)-3-propan-2-ylbenzene (CID 176665964) is 1-(2-methoxyethylsulfonyl)-3-propan-2-ylbenzene.
What is the SMILES notation for 1-(2-methoxyethylsulfonyl)-3-propan-2-ylbenzene?
The canonical SMILES for 1-(2-methoxyethylsulfonyl)-3-propan-2-ylbenzene is COCCS(=O)(=O)c1cccc(C(C)C)c1.
What is the InChIKey of 1-(2-methoxyethylsulfonyl)-3-propan-2-ylbenzene?
The InChIKey is MXGLKJOQUOCUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-10(2)11-5-4-6-12(9-11)16(13,14)8-7-15-3/h4-6,9-10H,7-8H2,1-3H3.
What are the key properties of 1-(2-methoxyethylsulfonyl)-3-propan-2-ylbenzene?
1-(2-methoxyethylsulfonyl)-3-propan-2-ylbenzene has a molecular weight of 242.34 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethylsulfonyl)-3-propan-2-ylbenzene is sourced from PubChem (CID 176665964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).