ethane;1-methyl-2-methylsulfonyl-4-propan-2-ylbenzene

C13H22O2S — CID 176666270

IUPACethane;1-methyl-2-methylsulfonyl-4-propan-2-ylbenzene
SMILESCC.Cc1ccc(C(C)C)cc1S(C)(=O)=O
InChIInChI=1S/C11H16O2S.C2H6/c1-8(2)10-6-5-9(3)11(7-10)14(4,12)13;1-2/h5-8H,1-4H3;1-2H3
InChIKeyBLVMRGNBUCZLKJ-UHFFFAOYSA-N
MW242.38 g/mol
LogP3.55
Rot. Bonds2

About ethane;1-methyl-2-methylsulfonyl-4-propan-2-ylbenzene

ethane;1-methyl-2-methylsulfonyl-4-propan-2-ylbenzene (PubChem CID 176666270) has the molecular formula C13H22O2S and a molecular weight of 242.38 g/mol. Its IUPAC name is ethane;1-methyl-2-methylsulfonyl-4-propan-2-ylbenzene.

Molecular Properties

Compound Nameethane;1-methyl-2-methylsulfonyl-4-propan-2-ylbenzene
PubChem CID176666270
Molecular FormulaC13H22O2S
Molecular Weight242.38 g/mol
Exact Mass242.13
IUPAC Nameethane;1-methyl-2-methylsulfonyl-4-propan-2-ylbenzene
SMILESCC.Cc1ccc(C(C)C)cc1S(C)(=O)=O
InChIInChI=1S/C11H16O2S.C2H6/c1-8(2)10-6-5-9(3)11(7-10)14(4,12)13;1-2/h5-8H,1-4H3;1-2H3
InChIKeyBLVMRGNBUCZLKJ-UHFFFAOYSA-N
XLogP3.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-2-(2-methyl-5-propan-2-ylphenyl)sulfonylpropanenitrile
CID 116855035
1,2-dimethyl-4-propan-2-ylbenzene;ethane
CID 142019921
2-(methylamino)-1-(4-methyl-3-methylsulfonylphenyl)ethanol
CID 117360557
methyl 2-hydroxy-2-(4-methyl-3-methylsulfonylphenyl)acetate
CID 117399307
1-ethylsulfonyl-4-(2-methyl-5-propan-2-ylphenyl)sulfonylpiperazine
CID 110819026
N-(4-fluorophenyl)-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 6456729
4-tert-butyl-1-methyl-2-methylsulfonylbenzene
CID 123141469
2-methyl-3-(4-methyl-3-methylsulfonylphenyl)propanoic acid
CID 117394356
1,5-dimethyl-2-methylsulfonyl-4-propan-2-ylbenzene
CID 123989601
4-[(2-methyl-5-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 50876036
3-cyclopropyl-3-(4-methyl-3-methylsulfonylphenyl)propanoic acid
CID 117453862
N,2-dimethyl-4-propan-2-ylbenzenesulfonamide
CID 58551120

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-2-methylsulfonyl-4-propan-2-ylbenzene?
The IUPAC name of ethane;1-methyl-2-methylsulfonyl-4-propan-2-ylbenzene (CID 176666270) is ethane;1-methyl-2-methylsulfonyl-4-propan-2-ylbenzene.
What is the SMILES notation for ethane;1-methyl-2-methylsulfonyl-4-propan-2-ylbenzene?
The canonical SMILES for ethane;1-methyl-2-methylsulfonyl-4-propan-2-ylbenzene is CC.Cc1ccc(C(C)C)cc1S(C)(=O)=O.
What is the InChIKey of ethane;1-methyl-2-methylsulfonyl-4-propan-2-ylbenzene?
The InChIKey is BLVMRGNBUCZLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S.C2H6/c1-8(2)10-6-5-9(3)11(7-10)14(4,12)13;1-2/h5-8H,1-4H3;1-2H3.
What are the key properties of ethane;1-methyl-2-methylsulfonyl-4-propan-2-ylbenzene?
ethane;1-methyl-2-methylsulfonyl-4-propan-2-ylbenzene has a molecular weight of 242.38 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-2-methylsulfonyl-4-propan-2-ylbenzene is sourced from PubChem (CID 176666270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).