1-methyl-2-methylsulfonylbenzene;prop-1-ene

C11H16O2S — CID 142083462

IUPAC1-methyl-2-methylsulfonylbenzene;prop-1-ene
SMILESC=CC.Cc1ccccc1S(C)(=O)=O
InChIInChI=1S/C8H10O2S.C3H6/c1-7-5-3-4-6-8(7)11(2,9)10;1-3-2/h3-6H,1-2H3;3H,1H2,2H3
InChIKeyINXQNLMIAFISCP-UHFFFAOYSA-N
MW212.31 g/mol
LogP2.59
Rot. Bonds1

About 1-methyl-2-methylsulfonylbenzene;prop-1-ene

1-methyl-2-methylsulfonylbenzene;prop-1-ene (PubChem CID 142083462) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 1-methyl-2-methylsulfonylbenzene;prop-1-ene.

Molecular Properties

Compound Name1-methyl-2-methylsulfonylbenzene;prop-1-ene
PubChem CID142083462
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name1-methyl-2-methylsulfonylbenzene;prop-1-ene
SMILESC=CC.Cc1ccccc1S(C)(=O)=O
InChIInChI=1S/C8H10O2S.C3H6/c1-7-5-3-4-6-8(7)11(2,9)10;1-3-2/h3-6H,1-2H3;3H,1H2,2H3
InChIKeyINXQNLMIAFISCP-UHFFFAOYSA-N
XLogP2.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylbenzenesulfonic acid;prop-1-ene
CID 174326125
ethane;2-methylbenzenesulfonic acid;prop-1-ene
CID 144520468
2-methylbenzenesulfonamide
CID 6924
2-methylbenzenesulfonic acid
CID 6925
2-methylbenzenesulfonic acid;styrene;sulfane
CID 174831179
2-methylbenzenesulfonic acid;hydroiodide
CID 173271723
2-methylbenzenesulfonic acid;nickel
CID 174250296
ethane;2-methylbenzenesulfonic acid
CID 54049338
1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfonyl-2-methylbenzene
CID 142168193
diaminomethylideneazanium;2-methylbenzenesulfonate;1,2,3,4-tetramethylbenzene
CID 139118117
2,6-bis(methylsulfonyl)benzaldehyde
CID 125449383
2-methylbenzenesulfonate;tetramethylphosphanium
CID 22725746

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-methylsulfonylbenzene;prop-1-ene?
The IUPAC name of 1-methyl-2-methylsulfonylbenzene;prop-1-ene (CID 142083462) is 1-methyl-2-methylsulfonylbenzene;prop-1-ene.
What is the SMILES notation for 1-methyl-2-methylsulfonylbenzene;prop-1-ene?
The canonical SMILES for 1-methyl-2-methylsulfonylbenzene;prop-1-ene is C=CC.Cc1ccccc1S(C)(=O)=O.
What is the InChIKey of 1-methyl-2-methylsulfonylbenzene;prop-1-ene?
The InChIKey is INXQNLMIAFISCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2S.C3H6/c1-7-5-3-4-6-8(7)11(2,9)10;1-3-2/h3-6H,1-2H3;3H,1H2,2H3.
What are the key properties of 1-methyl-2-methylsulfonylbenzene;prop-1-ene?
1-methyl-2-methylsulfonylbenzene;prop-1-ene has a molecular weight of 212.31 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-methylsulfonylbenzene;prop-1-ene is sourced from PubChem (CID 142083462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).