1-methyl-4-(2-sulfonylethyl)benzene

C9H10O2S — CID 57223053

IUPAC1-methyl-4-(2-sulfonylethyl)benzene
SMILESCc1ccc(CC=S(=O)=O)cc1
InChIInChI=1S/C9H10O2S/c1-8-2-4-9(5-3-8)6-7-12(10)11/h2-5,7H,6H2,1H3
InChIKeyINOXCAYXRDRNJC-UHFFFAOYSA-N
MW182.24 g/mol
LogP1.22
Rot. Bonds2

About 1-methyl-4-(2-sulfonylethyl)benzene

1-methyl-4-(2-sulfonylethyl)benzene (PubChem CID 57223053) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is 1-methyl-4-(2-sulfonylethyl)benzene.

Molecular Properties

Compound Name1-methyl-4-(2-sulfonylethyl)benzene
PubChem CID57223053
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name1-methyl-4-(2-sulfonylethyl)benzene
SMILESCc1ccc(CC=S(=O)=O)cc1
InChIInChI=1S/C9H10O2S/c1-8-2-4-9(5-3-8)6-7-12(10)11/h2-5,7H,6H2,1H3
InChIKeyINOXCAYXRDRNJC-UHFFFAOYSA-N
XLogP1.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylphenyl)prop-1-en-1-one
CID 54502931
methane;1-methyl-4-prop-2-enylbenzene
CID 165001357
ethane;4-methylbenzaldehyde;2-(4-methylphenyl)acetaldehyde
CID 142611511
(E)-4-(4-methylphenyl)but-2-enamide
CID 131236926
2-(4-methylphenyl)acetaldehyde;1,2,3-trimethoxy-5-methylbenzene
CID 174802138
1-hex-2-enyl-4-methylbenzene
CID 54148468
sodium 1-methyl-4-(sulfinatomethyl)benzene
CID 20674535
(NE,S)-4-methyl-N-(2-phenylethylidene)benzenesulfinamide
CID 10563115
1-[(disulfinatoamino)methyl]-4-methylbenzene
CID 175332164
1-methyl-4-[4-[3-[4-[4-(4-methylphenyl)phenyl]phenyl]prop-2-enyl]phenyl]benzene
CID 161223242
1-methyl-4-(5-methylhex-2-enyl)benzene
CID 91610142
ethane;2-[4-(2-oxoethyl)phenyl]acetaldehyde
CID 90946532

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-sulfonylethyl)benzene?
The IUPAC name of 1-methyl-4-(2-sulfonylethyl)benzene (CID 57223053) is 1-methyl-4-(2-sulfonylethyl)benzene.
What is the SMILES notation for 1-methyl-4-(2-sulfonylethyl)benzene?
The canonical SMILES for 1-methyl-4-(2-sulfonylethyl)benzene is Cc1ccc(CC=S(=O)=O)cc1.
What is the InChIKey of 1-methyl-4-(2-sulfonylethyl)benzene?
The InChIKey is INOXCAYXRDRNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-8-2-4-9(5-3-8)6-7-12(10)11/h2-5,7H,6H2,1H3.
What are the key properties of 1-methyl-4-(2-sulfonylethyl)benzene?
1-methyl-4-(2-sulfonylethyl)benzene has a molecular weight of 182.24 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-sulfonylethyl)benzene is sourced from PubChem (CID 57223053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).