1-methyl-4-[(3E,6E)-1-methylsulfanylnona-3,6-dienyl]sulfonylbenzene

C17H24O2S2 — CID 21353108

IUPAC1-methyl-4-[(3E,6E)-1-methylsulfanylnona-3,6-dienyl]sulfonylbenzene
SMILESCC/C=C/C/C=C/CC(SC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H24O2S2/c1-4-5-6-7-8-9-10-17(20-3)21(18,19)16-13-11-15(2)12-14-16/h5-6,8-9,11-14,17H,4,7,10H2,1-3H3/b6-5+,9-8+
InChIKeyOGUJSUNIWPUYBQ-HHWLVVFRSA-N
MW324.51 g/mol
LogP4.76
Rot. Bonds8

About 1-methyl-4-[(3E,6E)-1-methylsulfanylnona-3,6-dienyl]sulfonylbenzene

1-methyl-4-[(3E,6E)-1-methylsulfanylnona-3,6-dienyl]sulfonylbenzene (PubChem CID 21353108) has the molecular formula C17H24O2S2 and a molecular weight of 324.51 g/mol. Its IUPAC name is 1-methyl-4-[(3E,6E)-1-methylsulfanylnona-3,6-dienyl]sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(3E,6E)-1-methylsulfanylnona-3,6-dienyl]sulfonylbenzene
PubChem CID21353108
Molecular FormulaC17H24O2S2
Molecular Weight324.51 g/mol
Exact Mass324.12
IUPAC Name1-methyl-4-[(3E,6E)-1-methylsulfanylnona-3,6-dienyl]sulfonylbenzene
SMILESCC/C=C/C/C=C/CC(SC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H24O2S2/c1-4-5-6-7-8-9-10-17(20-3)21(18,19)16-13-11-15(2)12-14-16/h5-6,8-9,11-14,17H,4,7,10H2,1-3H3/b6-5+,9-8+
InChIKeyOGUJSUNIWPUYBQ-HHWLVVFRSA-N
XLogP4.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-O-methyl 3-O-[(Z)-pent-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate
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[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 4-methylbenzenesulfonate
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1-methyl-4-[(1R,2R)-2-methyl-1-methylsulfanylhexyl]sulfonylbenzene
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1-methyl-4-[(1R,2S)-2-methyl-1-methylsulfanylhexyl]sulfonylbenzene
CID 101018496
1-(3-ethoxy-1-fluoro-2-methylsulfanylpropyl)sulfonyl-4-methylbenzene
CID 134876134
3-(4-methylphenyl)sulfonyl-3-phenylpropanal
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1-(4-methylphenyl)sulfonyl-1-methylsulfanyltridecan-2-one
CID 12957087
1-[(3,5-dimethylphenyl)sulfonyl-(4-methylphenyl)sulfonylmethyl]sulfonyl-3,5-dimethylbenzene
CID 153470127
[(3S,4E,6E,8E,10S,12Z)-3,10-dihydroxypentadeca-4,6,8,12-tetraenyl] 4-methylbenzenesulfonate
CID 169074608

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(3E,6E)-1-methylsulfanylnona-3,6-dienyl]sulfonylbenzene?
The IUPAC name of 1-methyl-4-[(3E,6E)-1-methylsulfanylnona-3,6-dienyl]sulfonylbenzene (CID 21353108) is 1-methyl-4-[(3E,6E)-1-methylsulfanylnona-3,6-dienyl]sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-[(3E,6E)-1-methylsulfanylnona-3,6-dienyl]sulfonylbenzene?
The canonical SMILES for 1-methyl-4-[(3E,6E)-1-methylsulfanylnona-3,6-dienyl]sulfonylbenzene is CC/C=C/C/C=C/CC(SC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[(3E,6E)-1-methylsulfanylnona-3,6-dienyl]sulfonylbenzene?
The InChIKey is OGUJSUNIWPUYBQ-HHWLVVFRSA-N. The full InChI is InChI=1S/C17H24O2S2/c1-4-5-6-7-8-9-10-17(20-3)21(18,19)16-13-11-15(2)12-14-16/h5-6,8-9,11-14,17H,4,7,10H2,1-3H3/b6-5+,9-8+.
What are the key properties of 1-methyl-4-[(3E,6E)-1-methylsulfanylnona-3,6-dienyl]sulfonylbenzene?
1-methyl-4-[(3E,6E)-1-methylsulfanylnona-3,6-dienyl]sulfonylbenzene has a molecular weight of 324.51 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(3E,6E)-1-methylsulfanylnona-3,6-dienyl]sulfonylbenzene is sourced from PubChem (CID 21353108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).