1-(2-methylsulfonylethoxy)-4-propan-2-ylbenzene

C12H18O3S — CID 64763839

IUPAC1-(2-methylsulfonylethoxy)-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(OCCS(C)(=O)=O)cc1
InChIInChI=1S/C12H18O3S/c1-10(2)11-4-6-12(7-5-11)15-8-9-16(3,13)14/h4-7,10H,8-9H2,1-3H3
InChIKeyNFIAVCZDOMDGCW-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.23
Rot. Bonds5

About 1-(2-methylsulfonylethoxy)-4-propan-2-ylbenzene

1-(2-methylsulfonylethoxy)-4-propan-2-ylbenzene (PubChem CID 64763839) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is 1-(2-methylsulfonylethoxy)-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(2-methylsulfonylethoxy)-4-propan-2-ylbenzene
PubChem CID64763839
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name1-(2-methylsulfonylethoxy)-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(OCCS(C)(=O)=O)cc1
InChIInChI=1S/C12H18O3S/c1-10(2)11-4-6-12(7-5-11)15-8-9-16(3,13)14/h4-7,10H,8-9H2,1-3H3
InChIKeyNFIAVCZDOMDGCW-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

(1R)-1-[4-(2-methylsulfonylethoxy)phenyl]ethanol
CID 63364098
1-(2-ethylsulfonylethoxy)-4-propan-2-ylbenzene
CID 64764761
(1S)-1-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine
CID 55190084
N-ethyl-1-[4-(2-methylsulfonylethoxy)phenyl]propan-1-amine
CID 54936865
1-[4-(2-methylsulfonylethoxy)phenyl]-N-propylpropan-1-amine
CID 60915678
4-methylsulfonyl-1-(4-propan-2-ylphenyl)butan-1-ol
CID 55160995
3-(4-propan-2-ylphenoxy)propanoic acid
CID 16777434
(2R)-N-[4-(2-methylsulfonylethoxy)phenyl]-2-phenylpropanamide
CID 126836479
ethane;1-(3-methoxypropoxy)-4-propan-2-ylbenzene
CID 177171107
1-[2-(diethylsulfamoylamino)ethoxy]-4-propan-2-ylbenzene
CID 87032676
6-(4-propan-2-ylphenoxy)hexan-1-ol
CID 103801838
2-fluoro-5-(2-methylsulfonylethoxy)pyridine
CID 115371703

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylethoxy)-4-propan-2-ylbenzene?
The IUPAC name of 1-(2-methylsulfonylethoxy)-4-propan-2-ylbenzene (CID 64763839) is 1-(2-methylsulfonylethoxy)-4-propan-2-ylbenzene.
What is the SMILES notation for 1-(2-methylsulfonylethoxy)-4-propan-2-ylbenzene?
The canonical SMILES for 1-(2-methylsulfonylethoxy)-4-propan-2-ylbenzene is CC(C)c1ccc(OCCS(C)(=O)=O)cc1.
What is the InChIKey of 1-(2-methylsulfonylethoxy)-4-propan-2-ylbenzene?
The InChIKey is NFIAVCZDOMDGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-10(2)11-4-6-12(7-5-11)15-8-9-16(3,13)14/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 1-(2-methylsulfonylethoxy)-4-propan-2-ylbenzene?
1-(2-methylsulfonylethoxy)-4-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-methylsulfonylethoxy)-4-propan-2-ylbenzene is sourced from PubChem (CID 64763839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).