[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 10-(4-tert-butylphenyl)-9-oxothioxanthen-10-ium-2-carboxylate

C33H35O5S+ — CID 140752749

IUPAC[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 10-(4-tert-butylphenyl)-9-oxothioxanthen-10-ium-2-carboxylate
SMILESCCC1(OC(=O)COC(=O)c2ccc3c(c2)c(=O)c2ccccc2[s+]3-c2ccc(C(C)(C)C)cc2)CCCC1
InChIInChI=1S/C33H35O5S/c1-5-33(18-8-9-19-33)38-29(34)21-37-31(36)22-12-17-28-26(20-22)30(35)25-10-6-7-11-27(25)39(28)24-15-13-23(14-16-24)32(2,3)4/h6-7,10-17,20H,5,8-9,18-19,21H2,1-4H3/q+1
InChIKeyDQBJFJZYOXIRKG-UHFFFAOYSA-N
MW543.71 g/mol
LogP7.81
Rot. Bonds6

About [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 10-(4-tert-butylphenyl)-9-oxothioxanthen-10-ium-2-carboxylate

[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 10-(4-tert-butylphenyl)-9-oxothioxanthen-10-ium-2-carboxylate (PubChem CID 140752749) has the molecular formula C33H35O5S+ and a molecular weight of 543.71 g/mol. Its IUPAC name is [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 10-(4-tert-butylphenyl)-9-oxothioxanthen-10-ium-2-carboxylate.

Molecular Properties

Compound Name[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 10-(4-tert-butylphenyl)-9-oxothioxanthen-10-ium-2-carboxylate
PubChem CID140752749
Molecular FormulaC33H35O5S+
Molecular Weight543.71 g/mol
Exact Mass543.22
IUPAC Name[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 10-(4-tert-butylphenyl)-9-oxothioxanthen-10-ium-2-carboxylate
SMILESCCC1(OC(=O)COC(=O)c2ccc3c(c2)c(=O)c2ccccc2[s+]3-c2ccc(C(C)(C)C)cc2)CCCC1
InChIInChI=1S/C33H35O5S/c1-5-33(18-8-9-19-33)38-29(34)21-37-31(36)22-12-17-28-26(20-22)30(35)25-10-6-7-11-27(25)39(28)24-15-13-23(14-16-24)32(2,3)4/h6-7,10-17,20H,5,8-9,18-19,21H2,1-4H3/q+1
InChIKeyDQBJFJZYOXIRKG-UHFFFAOYSA-N
XLogP7.81
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 10-(4-tert-butylphenyl)-9-oxothioxanthen-10-ium-2-carboxylate?
The IUPAC name of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 10-(4-tert-butylphenyl)-9-oxothioxanthen-10-ium-2-carboxylate (CID 140752749) is [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 10-(4-tert-butylphenyl)-9-oxothioxanthen-10-ium-2-carboxylate.
What is the SMILES notation for [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 10-(4-tert-butylphenyl)-9-oxothioxanthen-10-ium-2-carboxylate?
The canonical SMILES for [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 10-(4-tert-butylphenyl)-9-oxothioxanthen-10-ium-2-carboxylate is CCC1(OC(=O)COC(=O)c2ccc3c(c2)c(=O)c2ccccc2[s+]3-c2ccc(C(C)(C)C)cc2)CCCC1.
What is the InChIKey of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 10-(4-tert-butylphenyl)-9-oxothioxanthen-10-ium-2-carboxylate?
The InChIKey is DQBJFJZYOXIRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35O5S/c1-5-33(18-8-9-19-33)38-29(34)21-37-31(36)22-12-17-28-26(20-22)30(35)25-10-6-7-11-27(25)39(28)24-15-13-23(14-16-24)32(2,3)4/h6-7,10-17,20H,5,8-9,18-19,21H2,1-4H3/q+1.
What are the key properties of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 10-(4-tert-butylphenyl)-9-oxothioxanthen-10-ium-2-carboxylate?
[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 10-(4-tert-butylphenyl)-9-oxothioxanthen-10-ium-2-carboxylate has a molecular weight of 543.71 g/mol, XLogP of 7.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 10-(4-tert-butylphenyl)-9-oxothioxanthen-10-ium-2-carboxylate is sourced from PubChem (CID 140752749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).