[1-(2-cyclopentylpropan-2-yloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium

C25H33O4S+ — CID 159906385

IUPAC[1-(2-cyclopentylpropan-2-yloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium
SMILESCOc1ccc([S+](c2ccc(OC)cc2)C(C)C(=O)OC(C)(C)C2CCCC2)cc1
InChIInChI=1S/C25H33O4S/c1-18(24(26)29-25(2,3)19-8-6-7-9-19)30(22-14-10-20(27-4)11-15-22)23-16-12-21(28-5)13-17-23/h10-19H,6-9H2,1-5H3/q+1
InChIKeyUCDUPFNFYZEAAU-UHFFFAOYSA-N
MW429.60 g/mol
LogP5.64
Rot. Bonds8

About [1-(2-cyclopentylpropan-2-yloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium

[1-(2-cyclopentylpropan-2-yloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium (PubChem CID 159906385) has the molecular formula C25H33O4S+ and a molecular weight of 429.60 g/mol. Its IUPAC name is [1-(2-cyclopentylpropan-2-yloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium.

Molecular Properties

Compound Name[1-(2-cyclopentylpropan-2-yloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium
PubChem CID159906385
Molecular FormulaC25H33O4S+
Molecular Weight429.60 g/mol
Exact Mass429.21
IUPAC Name[1-(2-cyclopentylpropan-2-yloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium
SMILESCOc1ccc([S+](c2ccc(OC)cc2)C(C)C(=O)OC(C)(C)C2CCCC2)cc1
InChIInChI=1S/C25H33O4S/c1-18(24(26)29-25(2,3)19-8-6-7-9-19)30(22-14-10-20(27-4)11-15-22)23-16-12-21(28-5)13-17-23/h10-19H,6-9H2,1-5H3/q+1
InChIKeyUCDUPFNFYZEAAU-UHFFFAOYSA-N
XLogP5.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.60
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2-cyclopentylpropan-2-yloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium?
The IUPAC name of [1-(2-cyclopentylpropan-2-yloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium (CID 159906385) is [1-(2-cyclopentylpropan-2-yloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium.
What is the SMILES notation for [1-(2-cyclopentylpropan-2-yloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium?
The canonical SMILES for [1-(2-cyclopentylpropan-2-yloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium is COc1ccc([S+](c2ccc(OC)cc2)C(C)C(=O)OC(C)(C)C2CCCC2)cc1.
What is the InChIKey of [1-(2-cyclopentylpropan-2-yloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium?
The InChIKey is UCDUPFNFYZEAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33O4S/c1-18(24(26)29-25(2,3)19-8-6-7-9-19)30(22-14-10-20(27-4)11-15-22)23-16-12-21(28-5)13-17-23/h10-19H,6-9H2,1-5H3/q+1.
What are the key properties of [1-(2-cyclopentylpropan-2-yloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium?
[1-(2-cyclopentylpropan-2-yloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium has a molecular weight of 429.60 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyclopentylpropan-2-yloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium is sourced from PubChem (CID 159906385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).