[3,5-dimethyl-4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium

C25H25O2S+ — CID 171591123

IUPAC[3,5-dimethyl-4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium
SMILESCC(C)=CC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C25H25O2S/c1-18(2)15-24(26)27-25-19(3)16-23(17-20(25)4)28(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-17H,1-4H3/q+1
InChIKeyVYZPBNLEOVSRSE-UHFFFAOYSA-N
MW389.54 g/mol
LogP6.27
Rot. Bonds5

About [3,5-dimethyl-4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium

[3,5-dimethyl-4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium (PubChem CID 171591123) has the molecular formula C25H25O2S+ and a molecular weight of 389.54 g/mol. Its IUPAC name is [3,5-dimethyl-4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[3,5-dimethyl-4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium
PubChem CID171591123
Molecular FormulaC25H25O2S+
Molecular Weight389.54 g/mol
Exact Mass389.16
IUPAC Name[3,5-dimethyl-4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium
SMILESCC(C)=CC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C25H25O2S/c1-18(2)15-24(26)27-25-19(3)16-23(17-20(25)4)28(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-17H,1-4H3/q+1
InChIKeyVYZPBNLEOVSRSE-UHFFFAOYSA-N
XLogP6.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium?
The IUPAC name of [3,5-dimethyl-4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium (CID 171591123) is [3,5-dimethyl-4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium.
What is the SMILES notation for [3,5-dimethyl-4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium?
The canonical SMILES for [3,5-dimethyl-4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium is CC(C)=CC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.
What is the InChIKey of [3,5-dimethyl-4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium?
The InChIKey is VYZPBNLEOVSRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25O2S/c1-18(2)15-24(26)27-25-19(3)16-23(17-20(25)4)28(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-17H,1-4H3/q+1.
What are the key properties of [3,5-dimethyl-4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium?
[3,5-dimethyl-4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium has a molecular weight of 389.54 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium is sourced from PubChem (CID 171591123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).