copper(1+);2-[(1S)-1-(dimethylamino)ethyl]benzenethiolate

C10H14CuNS — CID 101044186

IUPACcopper(1+);2-[(1S)-1-(dimethylamino)ethyl]benzenethiolate
SMILESC[C@@H](c1ccccc1[S-])N(C)C.[Cu+]
InChIInChI=1S/C10H15NS.Cu/c1-8(11(2)3)9-6-4-5-7-10(9)12;/h4-8,12H,1-3H3;/q;+1/p-1/t8-;/m0./s1
InChIKeyZHOUMFYVBMMVMO-QRPNPIFTSA-M
MW243.84 g/mol
LogP2.21
Rot. Bonds2

About copper(1+);2-[(1S)-1-(dimethylamino)ethyl]benzenethiolate

copper(1+);2-[(1S)-1-(dimethylamino)ethyl]benzenethiolate (PubChem CID 101044186) has the molecular formula C10H14CuNS and a molecular weight of 243.84 g/mol. Its IUPAC name is copper(1+);2-[(1S)-1-(dimethylamino)ethyl]benzenethiolate.

Molecular Properties

Compound Namecopper(1+);2-[(1S)-1-(dimethylamino)ethyl]benzenethiolate
PubChem CID101044186
Molecular FormulaC10H14CuNS
Molecular Weight243.84 g/mol
Exact Mass243.01
IUPAC Namecopper(1+);2-[(1S)-1-(dimethylamino)ethyl]benzenethiolate
SMILESC[C@@H](c1ccccc1[S-])N(C)C.[Cu+]
InChIInChI=1S/C10H15NS.Cu/c1-8(11(2)3)9-6-4-5-7-10(9)12;/h4-8,12H,1-3H3;/q;+1/p-1/t8-;/m0./s1
InChIKeyZHOUMFYVBMMVMO-QRPNPIFTSA-M
XLogP2.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.84
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(1S)-1-(dimethylamino)ethyl]benzenethiolate?
The IUPAC name of copper(1+);2-[(1S)-1-(dimethylamino)ethyl]benzenethiolate (CID 101044186) is copper(1+);2-[(1S)-1-(dimethylamino)ethyl]benzenethiolate.
What is the SMILES notation for copper(1+);2-[(1S)-1-(dimethylamino)ethyl]benzenethiolate?
The canonical SMILES for copper(1+);2-[(1S)-1-(dimethylamino)ethyl]benzenethiolate is C[C@@H](c1ccccc1[S-])N(C)C.[Cu+].
What is the InChIKey of copper(1+);2-[(1S)-1-(dimethylamino)ethyl]benzenethiolate?
The InChIKey is ZHOUMFYVBMMVMO-QRPNPIFTSA-M. The full InChI is InChI=1S/C10H15NS.Cu/c1-8(11(2)3)9-6-4-5-7-10(9)12;/h4-8,12H,1-3H3;/q;+1/p-1/t8-;/m0./s1.
What are the key properties of copper(1+);2-[(1S)-1-(dimethylamino)ethyl]benzenethiolate?
copper(1+);2-[(1S)-1-(dimethylamino)ethyl]benzenethiolate has a molecular weight of 243.84 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for copper(1+);2-[(1S)-1-(dimethylamino)ethyl]benzenethiolate is sourced from PubChem (CID 101044186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).