copper(1+);4-methylthiobenzate

C8H7CuOS — CID 13131237

IUPACcopper(1+);4-methylthiobenzate
SMILESCc1ccc(C(=O)[S-])cc1.[Cu+]
InChIInChI=1S/C8H8OS.Cu/c1-6-2-4-7(5-3-6)8(9)10;/h2-5H,1H3,(H,9,10);/q;+1/p-1
InChIKeySVJFYYBRDCGGFF-UHFFFAOYSA-M
MW214.76 g/mol
LogP1.68
Rot. Bonds1

About copper(1+);4-methylthiobenzate

copper(1+);4-methylthiobenzate (PubChem CID 13131237) has the molecular formula C8H7CuOS and a molecular weight of 214.76 g/mol. Its IUPAC name is copper(1+);4-methylthiobenzate.

Molecular Properties

Compound Namecopper(1+);4-methylthiobenzate
PubChem CID13131237
Molecular FormulaC8H7CuOS
Molecular Weight214.76 g/mol
Exact Mass213.95
IUPAC Namecopper(1+);4-methylthiobenzate
SMILESCc1ccc(C(=O)[S-])cc1.[Cu+]
InChIInChI=1S/C8H8OS.Cu/c1-6-2-4-7(5-3-6)8(9)10;/h2-5H,1H3,(H,9,10);/q;+1/p-1
InChIKeySVJFYYBRDCGGFF-UHFFFAOYSA-M
XLogP1.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.76
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
alumane;4-methylbenzoic acid
CID 173230362
CID 158355468
CID 158355468
indigane;4-methylbenzoic acid
CID 173230327
4-methylbenzoyl chloride
CID 13405
1-(4-methylphenyl)ethanone;hydrochloride
CID 172692328
ethane;4-methylbenzoyl iodide
CID 142151570
sodium 4-methylbenzoic acid
CID 164511663
carbonic acid;1,4-xylene
CID 89415214
[4-(4-methylphenoxy)phenyl]-(4-methylphenyl)methanone
CID 22389585
[4-(4-tert-butylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 145339056
mercury(2+);bis(4-methylbenzoate)
CID 22604467

Frequently Asked Questions

What is the IUPAC name of copper(1+);4-methylthiobenzate?
The IUPAC name of copper(1+);4-methylthiobenzate (CID 13131237) is copper(1+);4-methylthiobenzate.
What is the SMILES notation for copper(1+);4-methylthiobenzate?
The canonical SMILES for copper(1+);4-methylthiobenzate is Cc1ccc(C(=O)[S-])cc1.[Cu+].
What is the InChIKey of copper(1+);4-methylthiobenzate?
The InChIKey is SVJFYYBRDCGGFF-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8OS.Cu/c1-6-2-4-7(5-3-6)8(9)10;/h2-5H,1H3,(H,9,10);/q;+1/p-1.
What are the key properties of copper(1+);4-methylthiobenzate?
copper(1+);4-methylthiobenzate has a molecular weight of 214.76 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for copper(1+);4-methylthiobenzate is sourced from PubChem (CID 13131237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).