[(2E)-5-methylhexa-2,4-dien-2-yl]-bis(4-methylphenyl)sulfanium

C21H25S+ — CID 58734613

IUPAC[(2E)-5-methylhexa-2,4-dien-2-yl]-bis(4-methylphenyl)sulfanium
SMILESCC(C)=C/C=C(\C)[S+](c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C21H25S/c1-16(2)6-11-19(5)22(20-12-7-17(3)8-13-20)21-14-9-18(4)10-15-21/h6-15H,1-5H3/q+1/b19-11+
InChIKeyLQJBAHJLOVYOIK-YBFXNURJSA-N
MW309.50 g/mol
LogP6.21
Rot. Bonds4

About [(2E)-5-methylhexa-2,4-dien-2-yl]-bis(4-methylphenyl)sulfanium

[(2E)-5-methylhexa-2,4-dien-2-yl]-bis(4-methylphenyl)sulfanium (PubChem CID 58734613) has the molecular formula C21H25S+ and a molecular weight of 309.50 g/mol. Its IUPAC name is [(2E)-5-methylhexa-2,4-dien-2-yl]-bis(4-methylphenyl)sulfanium.

Molecular Properties

Compound Name[(2E)-5-methylhexa-2,4-dien-2-yl]-bis(4-methylphenyl)sulfanium
PubChem CID58734613
Molecular FormulaC21H25S+
Molecular Weight309.50 g/mol
Exact Mass309.17
IUPAC Name[(2E)-5-methylhexa-2,4-dien-2-yl]-bis(4-methylphenyl)sulfanium
SMILESCC(C)=C/C=C(\C)[S+](c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C21H25S/c1-16(2)6-11-19(5)22(20-12-7-17(3)8-13-20)21-14-9-18(4)10-15-21/h6-15H,1-5H3/q+1/b19-11+
InChIKeyLQJBAHJLOVYOIK-YBFXNURJSA-N
XLogP6.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.50
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

amino-methyl-(4-methylphenyl)sulfanium
CID 176964394
bis(4-hydroxyphenyl)-(4-methylphenyl)sulfanium
CID 22901782
[(2E)-5-methylhexa-2,4-dien-2-yl] 4-methylbenzoate
CID 135270665
bis(but-2-yne);1-chloro-4-methylbenzene;bis((2E)-2-chloro-5-methylhexa-2,4-diene)
CID 143106639
(4-methylphenyl)-diphenylsulfanium bromide
CID 23133059
1-[1-(2,4-dimethylphenyl)-4-methylpenta-1,3-dienyl]-2,4-dimethylbenzene
CID 20657013
1-[(3E)-3-ethynyl-6-methylhepta-3,5-dien-1-ynyl]-4-methylbenzene
CID 142816570
carbonic acid;1,4-xylene
CID 89415214
[4-(4-methylphenyl)phenyl]-diphenylsulfanium
CID 172737703
ethane;methanol;1,4-xylene
CID 171074418
1-methyl-4-[(2E,5E)-6-(4-methylphenyl)hepta-2,5-dien-2-yl]benzene
CID 169013280
hydroxy-(methylamino)-(4-methylphenyl)sulfanium
CID 143843360

Frequently Asked Questions

What is the IUPAC name of [(2E)-5-methylhexa-2,4-dien-2-yl]-bis(4-methylphenyl)sulfanium?
The IUPAC name of [(2E)-5-methylhexa-2,4-dien-2-yl]-bis(4-methylphenyl)sulfanium (CID 58734613) is [(2E)-5-methylhexa-2,4-dien-2-yl]-bis(4-methylphenyl)sulfanium.
What is the SMILES notation for [(2E)-5-methylhexa-2,4-dien-2-yl]-bis(4-methylphenyl)sulfanium?
The canonical SMILES for [(2E)-5-methylhexa-2,4-dien-2-yl]-bis(4-methylphenyl)sulfanium is CC(C)=C/C=C(\C)[S+](c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of [(2E)-5-methylhexa-2,4-dien-2-yl]-bis(4-methylphenyl)sulfanium?
The InChIKey is LQJBAHJLOVYOIK-YBFXNURJSA-N. The full InChI is InChI=1S/C21H25S/c1-16(2)6-11-19(5)22(20-12-7-17(3)8-13-20)21-14-9-18(4)10-15-21/h6-15H,1-5H3/q+1/b19-11+.
What are the key properties of [(2E)-5-methylhexa-2,4-dien-2-yl]-bis(4-methylphenyl)sulfanium?
[(2E)-5-methylhexa-2,4-dien-2-yl]-bis(4-methylphenyl)sulfanium has a molecular weight of 309.50 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-5-methylhexa-2,4-dien-2-yl]-bis(4-methylphenyl)sulfanium is sourced from PubChem (CID 58734613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).