1-methyl-4-[1-(4-methylphenyl)sulfonylprop-2-enylsulfanyl]benzene

C17H18O2S2 — CID 3275512

IUPAC1-methyl-4-[1-(4-methylphenyl)sulfonylprop-2-enylsulfanyl]benzene
SMILESC=CC(Sc1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H18O2S2/c1-4-17(20-15-9-5-13(2)6-10-15)21(18,19)16-11-7-14(3)8-12-16/h4-12,17H,1H2,2-3H3
InChIKeyHNAGUENVJHZTTH-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.38
Rot. Bonds5

About 1-methyl-4-[1-(4-methylphenyl)sulfonylprop-2-enylsulfanyl]benzene

1-methyl-4-[1-(4-methylphenyl)sulfonylprop-2-enylsulfanyl]benzene (PubChem CID 3275512) has the molecular formula C17H18O2S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-methyl-4-[1-(4-methylphenyl)sulfonylprop-2-enylsulfanyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[1-(4-methylphenyl)sulfonylprop-2-enylsulfanyl]benzene
PubChem CID3275512
Molecular FormulaC17H18O2S2
Molecular Weight318.46 g/mol
Exact Mass318.07
IUPAC Name1-methyl-4-[1-(4-methylphenyl)sulfonylprop-2-enylsulfanyl]benzene
SMILESC=CC(Sc1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H18O2S2/c1-4-17(20-15-9-5-13(2)6-10-15)21(18,19)16-11-7-14(3)8-12-16/h4-12,17H,1H2,2-3H3
InChIKeyHNAGUENVJHZTTH-UHFFFAOYSA-N
XLogP4.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-(4-methylphenyl)sulfonylprop-2-enylsulfanyl]benzene?
The IUPAC name of 1-methyl-4-[1-(4-methylphenyl)sulfonylprop-2-enylsulfanyl]benzene (CID 3275512) is 1-methyl-4-[1-(4-methylphenyl)sulfonylprop-2-enylsulfanyl]benzene.
What is the SMILES notation for 1-methyl-4-[1-(4-methylphenyl)sulfonylprop-2-enylsulfanyl]benzene?
The canonical SMILES for 1-methyl-4-[1-(4-methylphenyl)sulfonylprop-2-enylsulfanyl]benzene is C=CC(Sc1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[1-(4-methylphenyl)sulfonylprop-2-enylsulfanyl]benzene?
The InChIKey is HNAGUENVJHZTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2S2/c1-4-17(20-15-9-5-13(2)6-10-15)21(18,19)16-11-7-14(3)8-12-16/h4-12,17H,1H2,2-3H3.
What are the key properties of 1-methyl-4-[1-(4-methylphenyl)sulfonylprop-2-enylsulfanyl]benzene?
1-methyl-4-[1-(4-methylphenyl)sulfonylprop-2-enylsulfanyl]benzene has a molecular weight of 318.46 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1-(4-methylphenyl)sulfonylprop-2-enylsulfanyl]benzene is sourced from PubChem (CID 3275512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).