(E)-4-(4-methylphenyl)sulfonyl-1-[(1R,2S)-2-[(2Z,4E)-5-phenylsulfanylpenta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one

C28H32O3S2 — CID 11812847

IUPAC(E)-4-(4-methylphenyl)sulfonyl-1-[(1R,2S)-2-[(2Z,4E)-5-phenylsulfanylpenta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one
SMILESC/C(=C/C=C/Sc1ccccc1)[C@H]1CCCC[C@@H]1CC(=O)/C=C/S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H32O3S2/c1-22-14-16-27(17-15-22)33(30,31)20-18-25(29)21-24-10-6-7-13-28(24)23(2)9-8-19-32-26-11-4-3-5-12-26/h3-5,8-9,11-12,14-20,24,28H,6-7,10,13,21H2,1-2H3/b19-8+,20-18+,23-9-/t24-,28-/m1/s1
InChIKeyHZDMETVEGLFKFJ-HDQNLHAESA-N
MW480.70 g/mol
LogP7.30
Rot. Bonds9

About (E)-4-(4-methylphenyl)sulfonyl-1-[(1R,2S)-2-[(2Z,4E)-5-phenylsulfanylpenta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one

(E)-4-(4-methylphenyl)sulfonyl-1-[(1R,2S)-2-[(2Z,4E)-5-phenylsulfanylpenta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one (PubChem CID 11812847) has the molecular formula C28H32O3S2 and a molecular weight of 480.70 g/mol. Its IUPAC name is (E)-4-(4-methylphenyl)sulfonyl-1-[(1R,2S)-2-[(2Z,4E)-5-phenylsulfanylpenta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-methylphenyl)sulfonyl-1-[(1R,2S)-2-[(2Z,4E)-5-phenylsulfanylpenta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one
PubChem CID11812847
Molecular FormulaC28H32O3S2
Molecular Weight480.70 g/mol
Exact Mass480.18
IUPAC Name(E)-4-(4-methylphenyl)sulfonyl-1-[(1R,2S)-2-[(2Z,4E)-5-phenylsulfanylpenta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one
SMILESC/C(=C/C=C/Sc1ccccc1)[C@H]1CCCC[C@@H]1CC(=O)/C=C/S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H32O3S2/c1-22-14-16-27(17-15-22)33(30,31)20-18-25(29)21-24-10-6-7-13-28(24)23(2)9-8-19-32-26-11-4-3-5-12-26/h3-5,8-9,11-12,14-20,24,28H,6-7,10,13,21H2,1-2H3/b19-8+,20-18+,23-9-/t24-,28-/m1/s1
InChIKeyHZDMETVEGLFKFJ-HDQNLHAESA-N
XLogP7.30
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.70
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (E)-4-(4-methylphenyl)sulfonyl-1-[(1R,2S)-2-[(2Z,4E)-5-phenylsulfanylpenta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one with MolForge

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Related Compounds

1-[(1R,2S)-2-[(2E,4E)-5-phenylsulfanylpenta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one
CID 15474462
3-(benzenesulfonyl)-N-cyclohexylprop-2-enamide
CID 76873750
cyclopentyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate
CID 69128647
1-methyl-4-[(1E,3E)-4-(4-methylphenyl)sulfonylbuta-1,3-dienyl]sulfonylbenzene
CID 10570649
ethyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 11230550
(E)-1-phenylsulfanylpent-1-en-3-one
CID 14224807
(E)-1-cyclohexyl-5-(4-methylphenyl)sulfonylpent-4-en-1-ol
CID 15358136
3-phenylsulfanylprop-2-enoate
CID 4914453
(4-methylphenyl)sulfonyl (2S)-2-amino-2-cyclopentyl-2-phenylacetate
CID 87239916
(E)-3-(benzenesulfonyl)-N-[2-(hydroxymethyl)cyclopentyl]prop-2-enamide
CID 106364399
1-methyl-4-[[(1R,2S)-2-(phenylselanylmethyl)cyclopentyl]methylsulfonyl]benzene
CID 10341336
azane;(E)-3-phenylsulfanylprop-2-enoic acid
CID 131666969

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-methylphenyl)sulfonyl-1-[(1R,2S)-2-[(2Z,4E)-5-phenylsulfanylpenta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one?
The IUPAC name of (E)-4-(4-methylphenyl)sulfonyl-1-[(1R,2S)-2-[(2Z,4E)-5-phenylsulfanylpenta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one (CID 11812847) is (E)-4-(4-methylphenyl)sulfonyl-1-[(1R,2S)-2-[(2Z,4E)-5-phenylsulfanylpenta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-(4-methylphenyl)sulfonyl-1-[(1R,2S)-2-[(2Z,4E)-5-phenylsulfanylpenta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one?
The canonical SMILES for (E)-4-(4-methylphenyl)sulfonyl-1-[(1R,2S)-2-[(2Z,4E)-5-phenylsulfanylpenta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one is C/C(=C/C=C/Sc1ccccc1)[C@H]1CCCC[C@@H]1CC(=O)/C=C/S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (E)-4-(4-methylphenyl)sulfonyl-1-[(1R,2S)-2-[(2Z,4E)-5-phenylsulfanylpenta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one?
The InChIKey is HZDMETVEGLFKFJ-HDQNLHAESA-N. The full InChI is InChI=1S/C28H32O3S2/c1-22-14-16-27(17-15-22)33(30,31)20-18-25(29)21-24-10-6-7-13-28(24)23(2)9-8-19-32-26-11-4-3-5-12-26/h3-5,8-9,11-12,14-20,24,28H,6-7,10,13,21H2,1-2H3/b19-8+,20-18+,23-9-/t24-,28-/m1/s1.
What are the key properties of (E)-4-(4-methylphenyl)sulfonyl-1-[(1R,2S)-2-[(2Z,4E)-5-phenylsulfanylpenta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one?
(E)-4-(4-methylphenyl)sulfonyl-1-[(1R,2S)-2-[(2Z,4E)-5-phenylsulfanylpenta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one has a molecular weight of 480.70 g/mol, XLogP of 7.30, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-methylphenyl)sulfonyl-1-[(1R,2S)-2-[(2Z,4E)-5-phenylsulfanylpenta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one is sourced from PubChem (CID 11812847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).