copper(1+);2-[(4S,5S)-5-[dimethylamino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diphenylethanethiolate

C34H36CuNO2S — CID 15977934

IUPACcopper(1+);2-[(4S,5S)-5-[dimethylamino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diphenylethanethiolate
SMILESCN(C)C(c1ccccc1)(c1ccccc1)[C@@H]1OC(C)(C)O[C@H]1C(C[S-])(c1ccccc1)c1ccccc1.[Cu+]
InChIInChI=1S/C34H37NO2S.Cu/c1-32(2)36-30(33(25-38,26-17-9-5-10-18-26)27-19-11-6-12-20-27)31(37-32)34(35(3)4,28-21-13-7-14-22-28)29-23-15-8-16-24-29;/h5-24,30-31,38H,25H2,1-4H3;/q;+1/p-1/t30-,31-;/m1./s1
InChIKeyQFXWXDFRNRBZBX-XBPPRYKJSA-M
MW586.28 g/mol
LogP6.54
Rot. Bonds8

About copper(1+);2-[(4S,5S)-5-[dimethylamino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diphenylethanethiolate

copper(1+);2-[(4S,5S)-5-[dimethylamino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diphenylethanethiolate (PubChem CID 15977934) has the molecular formula C34H36CuNO2S and a molecular weight of 586.28 g/mol. Its IUPAC name is copper(1+);2-[(4S,5S)-5-[dimethylamino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diphenylethanethiolate.

Molecular Properties

Compound Namecopper(1+);2-[(4S,5S)-5-[dimethylamino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diphenylethanethiolate
PubChem CID15977934
Molecular FormulaC34H36CuNO2S
Molecular Weight586.28 g/mol
Exact Mass585.18
IUPAC Namecopper(1+);2-[(4S,5S)-5-[dimethylamino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diphenylethanethiolate
SMILESCN(C)C(c1ccccc1)(c1ccccc1)[C@@H]1OC(C)(C)O[C@H]1C(C[S-])(c1ccccc1)c1ccccc1.[Cu+]
InChIInChI=1S/C34H37NO2S.Cu/c1-32(2)36-30(33(25-38,26-17-9-5-10-18-26)27-19-11-6-12-20-27)31(37-32)34(35(3)4,28-21-13-7-14-22-28)29-23-15-8-16-24-29;/h5-24,30-31,38H,25H2,1-4H3;/q;+1/p-1/t30-,31-;/m1./s1
InChIKeyQFXWXDFRNRBZBX-XBPPRYKJSA-M
XLogP6.54
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.28
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper(1+);2-[(4S,5S)-5-[dimethylamino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diphenylethanethiolate?
The IUPAC name of copper(1+);2-[(4S,5S)-5-[dimethylamino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diphenylethanethiolate (CID 15977934) is copper(1+);2-[(4S,5S)-5-[dimethylamino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diphenylethanethiolate.
What is the SMILES notation for copper(1+);2-[(4S,5S)-5-[dimethylamino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diphenylethanethiolate?
The canonical SMILES for copper(1+);2-[(4S,5S)-5-[dimethylamino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diphenylethanethiolate is CN(C)C(c1ccccc1)(c1ccccc1)[C@@H]1OC(C)(C)O[C@H]1C(C[S-])(c1ccccc1)c1ccccc1.[Cu+].
What is the InChIKey of copper(1+);2-[(4S,5S)-5-[dimethylamino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diphenylethanethiolate?
The InChIKey is QFXWXDFRNRBZBX-XBPPRYKJSA-M. The full InChI is InChI=1S/C34H37NO2S.Cu/c1-32(2)36-30(33(25-38,26-17-9-5-10-18-26)27-19-11-6-12-20-27)31(37-32)34(35(3)4,28-21-13-7-14-22-28)29-23-15-8-16-24-29;/h5-24,30-31,38H,25H2,1-4H3;/q;+1/p-1/t30-,31-;/m1./s1.
What are the key properties of copper(1+);2-[(4S,5S)-5-[dimethylamino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diphenylethanethiolate?
copper(1+);2-[(4S,5S)-5-[dimethylamino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diphenylethanethiolate has a molecular weight of 586.28 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for copper(1+);2-[(4S,5S)-5-[dimethylamino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diphenylethanethiolate is sourced from PubChem (CID 15977934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).