1-methyl-4-[(E)-4-(4-methylphenyl)sulfonylsulfanylbut-2-enyl]sulfanylsulfonylbenzene

C18H20O4S4 — CID 5351357

IUPAC1-methyl-4-[(E)-4-(4-methylphenyl)sulfonylsulfanylbut-2-enyl]sulfanylsulfonylbenzene
SMILESCc1ccc(S(=O)(=O)SC/C=C/CSS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H20O4S4/c1-15-5-9-17(10-6-15)25(19,20)23-13-3-4-14-24-26(21,22)18-11-7-16(2)8-12-18/h3-12H,13-14H2,1-2H3/b4-3+
InChIKeyMMBKGPMCUOXQRM-ONEGZZNKSA-N
MW428.62 g/mol
LogP4.40
Rot. Bonds8

About 1-methyl-4-[(E)-4-(4-methylphenyl)sulfonylsulfanylbut-2-enyl]sulfanylsulfonylbenzene

1-methyl-4-[(E)-4-(4-methylphenyl)sulfonylsulfanylbut-2-enyl]sulfanylsulfonylbenzene (PubChem CID 5351357) has the molecular formula C18H20O4S4 and a molecular weight of 428.62 g/mol. Its IUPAC name is 1-methyl-4-[(E)-4-(4-methylphenyl)sulfonylsulfanylbut-2-enyl]sulfanylsulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(E)-4-(4-methylphenyl)sulfonylsulfanylbut-2-enyl]sulfanylsulfonylbenzene
PubChem CID5351357
Molecular FormulaC18H20O4S4
Molecular Weight428.62 g/mol
Exact Mass428.02
IUPAC Name1-methyl-4-[(E)-4-(4-methylphenyl)sulfonylsulfanylbut-2-enyl]sulfanylsulfonylbenzene
SMILESCc1ccc(S(=O)(=O)SC/C=C/CSS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H20O4S4/c1-15-5-9-17(10-6-15)25(19,20)23-13-3-4-14-24-26(21,22)18-11-7-16(2)8-12-18/h3-12H,13-14H2,1-2H3/b4-3+
InChIKeyMMBKGPMCUOXQRM-ONEGZZNKSA-N
XLogP4.40
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)sulfonylsulfanylpropan-1-amine;hydrochloride
CID 156897308
1-heptylsulfanylsulfonyl-4-methylbenzene
CID 11335169
1-chloro-2-[(4-methylphenyl)sulfonylsulfanylmethyl]benzene
CID 23464236
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
N-ethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]cyclopropan-1-amine;hydrochloride
CID 90302746
N-ethyl-3-(4-methylphenyl)sulfonylsulfanyl-N-propan-2-ylpropan-1-amine
CID 67606220
4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonylamino]but-2-enyl]benzenesulfonamide
CID 10620659
(2S)-2-acetamido-3-(4-methylphenyl)sulfonylsulfanylpropanoic acid
CID 97035135
N-(4-prop-2-enylsulfanylsulfonylphenyl)acetamide
CID 165346007
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(E)-4-(4-methylphenyl)sulfonylsulfanylbut-2-enyl]sulfanylsulfonylbenzene?
The IUPAC name of 1-methyl-4-[(E)-4-(4-methylphenyl)sulfonylsulfanylbut-2-enyl]sulfanylsulfonylbenzene (CID 5351357) is 1-methyl-4-[(E)-4-(4-methylphenyl)sulfonylsulfanylbut-2-enyl]sulfanylsulfonylbenzene.
What is the SMILES notation for 1-methyl-4-[(E)-4-(4-methylphenyl)sulfonylsulfanylbut-2-enyl]sulfanylsulfonylbenzene?
The canonical SMILES for 1-methyl-4-[(E)-4-(4-methylphenyl)sulfonylsulfanylbut-2-enyl]sulfanylsulfonylbenzene is Cc1ccc(S(=O)(=O)SC/C=C/CSS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-methyl-4-[(E)-4-(4-methylphenyl)sulfonylsulfanylbut-2-enyl]sulfanylsulfonylbenzene?
The InChIKey is MMBKGPMCUOXQRM-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H20O4S4/c1-15-5-9-17(10-6-15)25(19,20)23-13-3-4-14-24-26(21,22)18-11-7-16(2)8-12-18/h3-12H,13-14H2,1-2H3/b4-3+.
What are the key properties of 1-methyl-4-[(E)-4-(4-methylphenyl)sulfonylsulfanylbut-2-enyl]sulfanylsulfonylbenzene?
1-methyl-4-[(E)-4-(4-methylphenyl)sulfonylsulfanylbut-2-enyl]sulfanylsulfonylbenzene has a molecular weight of 428.62 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(E)-4-(4-methylphenyl)sulfonylsulfanylbut-2-enyl]sulfanylsulfonylbenzene is sourced from PubChem (CID 5351357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).