(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]sulfanium

C28H29O3S+ — CID 148672487

IUPAC(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]sulfanium
SMILESCOc1ccc([S+](C2=CCC(C)(OC)C=C2)c2ccc(Oc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C28H29O3S/c1-21-5-7-23(8-6-21)31-24-11-15-26(16-12-24)32(25-13-9-22(29-3)10-14-25)27-17-19-28(2,30-4)20-18-27/h5-19H,20H2,1-4H3/q+1
InChIKeyNPZMJGKUWBCKFZ-UHFFFAOYSA-N
MW445.60 g/mol
LogP7.08
Rot. Bonds7

About (4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]sulfanium

(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]sulfanium (PubChem CID 148672487) has the molecular formula C28H29O3S+ and a molecular weight of 445.60 g/mol. Its IUPAC name is (4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]sulfanium.

Molecular Properties

Compound Name(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]sulfanium
PubChem CID148672487
Molecular FormulaC28H29O3S+
Molecular Weight445.60 g/mol
Exact Mass445.18
IUPAC Name(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]sulfanium
SMILESCOc1ccc([S+](C2=CCC(C)(OC)C=C2)c2ccc(Oc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C28H29O3S/c1-21-5-7-23(8-6-21)31-24-11-15-26(16-12-24)32(25-13-9-22(29-3)10-14-25)27-17-19-28(2,30-4)20-18-27/h5-19H,20H2,1-4H3/q+1
InChIKeyNPZMJGKUWBCKFZ-UHFFFAOYSA-N
XLogP7.08
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methylphenoxy)phenyl]-(4-methylphenyl)-phenylsulfanium
CID 23393598
formaldehyde;1-[4-(4-methoxyphenyl)phenyl]-4-[4-(4-methylphenyl)phenoxy]benzene
CID 144891551
4-[3,5-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]-N-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-N-(4-methoxyphenyl)aniline
CID 163637919
(4-chlorophenyl)-(4-methoxyphenyl)-(4-methylphenyl)sulfanium
CID 143927079
1-(113C)methoxy-4-methylbenzene
CID 166176950
bis(4-methoxyphenyl)-[4-[4-[(4-methoxyphenyl)-(4-methylphenyl)sulfonio]phenyl]sulfanylphenyl]sulfanium
CID 159907768
ethane;1-methoxy-4-(4-methylphenoxy)benzene;sulfur monoxide
CID 91209459
bis[4-(4-hydroxyphenoxy)phenyl]-(4-methylphenyl)sulfanium
CID 162474039
1-[1-(4-methoxyphenyl)ethenyl]-4-[4-(4-methylphenyl)phenoxy]benzene
CID 162199896
(4-methylphenyl) 4-[4-(4-methoxyphenoxy)phenoxy]benzenesulfinate
CID 18683136
1,3-dimethoxy-5-(4-methylphenoxy)benzene
CID 71396747
4-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-3-(4-methoxyphenyl)-1H-pyridazin-6-one
CID 163550871

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]sulfanium?
The IUPAC name of (4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]sulfanium (CID 148672487) is (4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]sulfanium.
What is the SMILES notation for (4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]sulfanium?
The canonical SMILES for (4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]sulfanium is COc1ccc([S+](C2=CCC(C)(OC)C=C2)c2ccc(Oc3ccc(C)cc3)cc2)cc1.
What is the InChIKey of (4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]sulfanium?
The InChIKey is NPZMJGKUWBCKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29O3S/c1-21-5-7-23(8-6-21)31-24-11-15-26(16-12-24)32(25-13-9-22(29-3)10-14-25)27-17-19-28(2,30-4)20-18-27/h5-19H,20H2,1-4H3/q+1.
What are the key properties of (4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]sulfanium?
(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]sulfanium has a molecular weight of 445.60 g/mol, XLogP of 7.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]sulfanium is sourced from PubChem (CID 148672487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).