1-methyl-4-[(S)-1-[(S)-(4-methylphenyl)sulfinyl]hex-1-enylsulfinyl]benzene

C20H24O2S2 — CID 11337356

IUPAC1-methyl-4-[(S)-1-[(S)-(4-methylphenyl)sulfinyl]hex-1-enylsulfinyl]benzene
SMILESCCCCC=C([S@@](=O)c1ccc(C)cc1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C20H24O2S2/c1-4-5-6-7-20(23(21)18-12-8-16(2)9-13-18)24(22)19-14-10-17(3)11-15-19/h7-15H,4-6H2,1-3H3/t23-,24-/m0/s1
InChIKeyJHXKPJVQAOWCMJ-ZEQRLZLVSA-N
MW360.54 g/mol
LogP5.25
Rot. Bonds7

About 1-methyl-4-[(S)-1-[(S)-(4-methylphenyl)sulfinyl]hex-1-enylsulfinyl]benzene

1-methyl-4-[(S)-1-[(S)-(4-methylphenyl)sulfinyl]hex-1-enylsulfinyl]benzene (PubChem CID 11337356) has the molecular formula C20H24O2S2 and a molecular weight of 360.54 g/mol. Its IUPAC name is 1-methyl-4-[(S)-1-[(S)-(4-methylphenyl)sulfinyl]hex-1-enylsulfinyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[(S)-1-[(S)-(4-methylphenyl)sulfinyl]hex-1-enylsulfinyl]benzene
PubChem CID11337356
Molecular FormulaC20H24O2S2
Molecular Weight360.54 g/mol
Exact Mass360.12
IUPAC Name1-methyl-4-[(S)-1-[(S)-(4-methylphenyl)sulfinyl]hex-1-enylsulfinyl]benzene
SMILESCCCCC=C([S@@](=O)c1ccc(C)cc1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C20H24O2S2/c1-4-5-6-7-20(23(21)18-12-8-16(2)9-13-18)24(22)19-14-10-17(3)11-15-19/h7-15H,4-6H2,1-3H3/t23-,24-/m0/s1
InChIKeyJHXKPJVQAOWCMJ-ZEQRLZLVSA-N
XLogP5.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

SC-57666
CID 443373
Benzene, ((phenylmethyl)sulfonyl)-,
CID 76561
p-Tolyl sulfoxide
CID 15680
Benzene, 1-methyl-4-(phenylsulfonyl)-
CID 69497
Benzene, 1,1'-sulfonylbis(4-methyl-
CID 69030
S-Benzyl 4-methylbenzenesulfonothioate
CID 276623
Sulfone, allyl p-tolyl
CID 96276
1-(Ethylsulfonyl)-4-methylbenzene
CID 97651
P-Tolyl vinyl sulfone
CID 79665
Phenyl trans-Styryl Sulfone
CID 736143
p-Tolyl methyl sulfone
CID 18521
Methyl 4-methylphenylsulfoxide
CID 136743

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(S)-1-[(S)-(4-methylphenyl)sulfinyl]hex-1-enylsulfinyl]benzene?
The IUPAC name of 1-methyl-4-[(S)-1-[(S)-(4-methylphenyl)sulfinyl]hex-1-enylsulfinyl]benzene (CID 11337356) is 1-methyl-4-[(S)-1-[(S)-(4-methylphenyl)sulfinyl]hex-1-enylsulfinyl]benzene.
What is the SMILES notation for 1-methyl-4-[(S)-1-[(S)-(4-methylphenyl)sulfinyl]hex-1-enylsulfinyl]benzene?
The canonical SMILES for 1-methyl-4-[(S)-1-[(S)-(4-methylphenyl)sulfinyl]hex-1-enylsulfinyl]benzene is CCCCC=C([S@@](=O)c1ccc(C)cc1)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[(S)-1-[(S)-(4-methylphenyl)sulfinyl]hex-1-enylsulfinyl]benzene?
The InChIKey is JHXKPJVQAOWCMJ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C20H24O2S2/c1-4-5-6-7-20(23(21)18-12-8-16(2)9-13-18)24(22)19-14-10-17(3)11-15-19/h7-15H,4-6H2,1-3H3/t23-,24-/m0/s1.
What are the key properties of 1-methyl-4-[(S)-1-[(S)-(4-methylphenyl)sulfinyl]hex-1-enylsulfinyl]benzene?
1-methyl-4-[(S)-1-[(S)-(4-methylphenyl)sulfinyl]hex-1-enylsulfinyl]benzene has a molecular weight of 360.54 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(S)-1-[(S)-(4-methylphenyl)sulfinyl]hex-1-enylsulfinyl]benzene is sourced from PubChem (CID 11337356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).