1,5-dimethyl-2-methylsulfonyl-4-propan-2-ylbenzene

C12H18O2S — CID 123989601

IUPAC1,5-dimethyl-2-methylsulfonyl-4-propan-2-ylbenzene
SMILESCc1cc(C)c(S(C)(=O)=O)cc1C(C)C
InChIInChI=1S/C12H18O2S/c1-8(2)11-7-12(15(5,13)14)10(4)6-9(11)3/h6-8H,1-5H3
InChIKeyLPONOLDBSHEQCC-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.83
Rot. Bonds2

About 1,5-dimethyl-2-methylsulfonyl-4-propan-2-ylbenzene

1,5-dimethyl-2-methylsulfonyl-4-propan-2-ylbenzene (PubChem CID 123989601) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 1,5-dimethyl-2-methylsulfonyl-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1,5-dimethyl-2-methylsulfonyl-4-propan-2-ylbenzene
PubChem CID123989601
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name1,5-dimethyl-2-methylsulfonyl-4-propan-2-ylbenzene
SMILESCc1cc(C)c(S(C)(=O)=O)cc1C(C)C
InChIInChI=1S/C12H18O2S/c1-8(2)11-7-12(15(5,13)14)10(4)6-9(11)3/h6-8H,1-5H3
InChIKeyLPONOLDBSHEQCC-UHFFFAOYSA-N
XLogP2.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-2-methylsulfonyl-4-propan-2-ylbenzene?
The IUPAC name of 1,5-dimethyl-2-methylsulfonyl-4-propan-2-ylbenzene (CID 123989601) is 1,5-dimethyl-2-methylsulfonyl-4-propan-2-ylbenzene.
What is the SMILES notation for 1,5-dimethyl-2-methylsulfonyl-4-propan-2-ylbenzene?
The canonical SMILES for 1,5-dimethyl-2-methylsulfonyl-4-propan-2-ylbenzene is Cc1cc(C)c(S(C)(=O)=O)cc1C(C)C.
What is the InChIKey of 1,5-dimethyl-2-methylsulfonyl-4-propan-2-ylbenzene?
The InChIKey is LPONOLDBSHEQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-8(2)11-7-12(15(5,13)14)10(4)6-9(11)3/h6-8H,1-5H3.
What are the key properties of 1,5-dimethyl-2-methylsulfonyl-4-propan-2-ylbenzene?
1,5-dimethyl-2-methylsulfonyl-4-propan-2-ylbenzene has a molecular weight of 226.34 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-2-methylsulfonyl-4-propan-2-ylbenzene is sourced from PubChem (CID 123989601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).