[(E)-2-methyl-4-[[(E)-3-methyl-4-phenylbut-2-enyl]disulfanyl]but-2-enyl]benzene

C22H26S2 — CID 11233551

IUPAC[(E)-2-methyl-4-[[(E)-3-methyl-4-phenylbut-2-enyl]disulfanyl]but-2-enyl]benzene
SMILESC/C(=C\CSSC/C=C(\C)Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H26S2/c1-19(17-21-9-5-3-6-10-21)13-15-23-24-16-14-20(2)18-22-11-7-4-8-12-22/h3-14H,15-18H2,1-2H3/b19-13+,20-14+
InChIKeyVJLBMTPHNPVQKD-IWGRKNQJSA-N
MW354.58 g/mol
LogP6.75
Rot. Bonds9

About [(E)-2-methyl-4-[[(E)-3-methyl-4-phenylbut-2-enyl]disulfanyl]but-2-enyl]benzene

[(E)-2-methyl-4-[[(E)-3-methyl-4-phenylbut-2-enyl]disulfanyl]but-2-enyl]benzene (PubChem CID 11233551) has the molecular formula C22H26S2 and a molecular weight of 354.58 g/mol. Its IUPAC name is [(E)-2-methyl-4-[[(E)-3-methyl-4-phenylbut-2-enyl]disulfanyl]but-2-enyl]benzene.

Molecular Properties

Compound Name[(E)-2-methyl-4-[[(E)-3-methyl-4-phenylbut-2-enyl]disulfanyl]but-2-enyl]benzene
PubChem CID11233551
Molecular FormulaC22H26S2
Molecular Weight354.58 g/mol
Exact Mass354.15
IUPAC Name[(E)-2-methyl-4-[[(E)-3-methyl-4-phenylbut-2-enyl]disulfanyl]but-2-enyl]benzene
SMILESC/C(=C\CSSC/C=C(\C)Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H26S2/c1-19(17-21-9-5-3-6-10-21)13-15-23-24-16-14-20(2)18-22-11-7-4-8-12-22/h3-14H,15-18H2,1-2H3/b19-13+,20-14+
InChIKeyVJLBMTPHNPVQKD-IWGRKNQJSA-N
XLogP6.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-2-methylbut-2-enyl]benzene
CID 59870366
(3-chloro-2-methylprop-2-enyl)benzene
CID 71327936
(E)-4-methyl-1,5-diphenylpent-3-en-2-one
CID 12877597
methyl-[(E)-4-methyl-5-phenylpent-3-enyl]oxidanium
CID 163985565
azane;(3-fluoro-2-methylprop-2-enyl)benzene
CID 70515624
(2-methyl-3-phenylprop-1-enyl)benzene
CID 15841501
(2E,6E)-3,7-dimethyl-8-phenylocta-2,6-dien-1-ol
CID 15380841
(2E,6E,10E)-3,7,11-trimethyl-12-phenyldodeca-2,6,10-trien-1-ol
CID 53310712
(E)-3-methyl-4-phenylbut-2-enoic acid
CID 6369541
3-methyl-4-phenylbut-2-enoic acid
CID 22414
6,10-dimethyl-11-phenylundeca-5,9-dien-2-ol
CID 123873532
N-[(2Z)-3-methyl-1-phenylpenta-2,4-dien-2-yl]methanimine
CID 156852680

Frequently Asked Questions

What is the IUPAC name of [(E)-2-methyl-4-[[(E)-3-methyl-4-phenylbut-2-enyl]disulfanyl]but-2-enyl]benzene?
The IUPAC name of [(E)-2-methyl-4-[[(E)-3-methyl-4-phenylbut-2-enyl]disulfanyl]but-2-enyl]benzene (CID 11233551) is [(E)-2-methyl-4-[[(E)-3-methyl-4-phenylbut-2-enyl]disulfanyl]but-2-enyl]benzene.
What is the SMILES notation for [(E)-2-methyl-4-[[(E)-3-methyl-4-phenylbut-2-enyl]disulfanyl]but-2-enyl]benzene?
The canonical SMILES for [(E)-2-methyl-4-[[(E)-3-methyl-4-phenylbut-2-enyl]disulfanyl]but-2-enyl]benzene is C/C(=C\CSSC/C=C(\C)Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [(E)-2-methyl-4-[[(E)-3-methyl-4-phenylbut-2-enyl]disulfanyl]but-2-enyl]benzene?
The InChIKey is VJLBMTPHNPVQKD-IWGRKNQJSA-N. The full InChI is InChI=1S/C22H26S2/c1-19(17-21-9-5-3-6-10-21)13-15-23-24-16-14-20(2)18-22-11-7-4-8-12-22/h3-14H,15-18H2,1-2H3/b19-13+,20-14+.
What are the key properties of [(E)-2-methyl-4-[[(E)-3-methyl-4-phenylbut-2-enyl]disulfanyl]but-2-enyl]benzene?
[(E)-2-methyl-4-[[(E)-3-methyl-4-phenylbut-2-enyl]disulfanyl]but-2-enyl]benzene has a molecular weight of 354.58 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-methyl-4-[[(E)-3-methyl-4-phenylbut-2-enyl]disulfanyl]but-2-enyl]benzene is sourced from PubChem (CID 11233551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).