copper(1+);4,6,6-trimethyl-1,3-thiazine-2-thiolate

C7H10CuNS2 — CID 506588

IUPACcopper(1+);4,6,6-trimethyl-1,3-thiazine-2-thiolate
SMILESCC1=CC(C)(C)SC([S-])=N1.[Cu+]
InChIInChI=1S/C7H11NS2.Cu/c1-5-4-7(2,3)10-6(9)8-5;/h4H,1-3H3,(H,8,9);/q;+1/p-1
InChIKeyLWAWAAYKLJZYAM-UHFFFAOYSA-M
MW235.84 g/mol
LogP2.32
Rot. Bonds

About copper(1+);4,6,6-trimethyl-1,3-thiazine-2-thiolate

copper(1+);4,6,6-trimethyl-1,3-thiazine-2-thiolate (PubChem CID 506588) has the molecular formula C7H10CuNS2 and a molecular weight of 235.84 g/mol. Its IUPAC name is copper(1+);4,6,6-trimethyl-1,3-thiazine-2-thiolate.

Molecular Properties

Compound Namecopper(1+);4,6,6-trimethyl-1,3-thiazine-2-thiolate
PubChem CID506588
Molecular FormulaC7H10CuNS2
Molecular Weight235.84 g/mol
Exact Mass234.96
IUPAC Namecopper(1+);4,6,6-trimethyl-1,3-thiazine-2-thiolate
SMILESCC1=CC(C)(C)SC([S-])=N1.[Cu+]
InChIInChI=1S/C7H11NS2.Cu/c1-5-4-7(2,3)10-6(9)8-5;/h4H,1-3H3,(H,8,9);/q;+1/p-1
InChIKeyLWAWAAYKLJZYAM-UHFFFAOYSA-M
XLogP2.32
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.84
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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+);4,6,6-trimethyl-1,3-thiazine-2-thiolate?
The IUPAC name of copper(1+);4,6,6-trimethyl-1,3-thiazine-2-thiolate (CID 506588) is copper(1+);4,6,6-trimethyl-1,3-thiazine-2-thiolate.
What is the SMILES notation for copper(1+);4,6,6-trimethyl-1,3-thiazine-2-thiolate?
The canonical SMILES for copper(1+);4,6,6-trimethyl-1,3-thiazine-2-thiolate is CC1=CC(C)(C)SC([S-])=N1.[Cu+].
What is the InChIKey of copper(1+);4,6,6-trimethyl-1,3-thiazine-2-thiolate?
The InChIKey is LWAWAAYKLJZYAM-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H11NS2.Cu/c1-5-4-7(2,3)10-6(9)8-5;/h4H,1-3H3,(H,8,9);/q;+1/p-1.
What are the key properties of copper(1+);4,6,6-trimethyl-1,3-thiazine-2-thiolate?
copper(1+);4,6,6-trimethyl-1,3-thiazine-2-thiolate has a molecular weight of 235.84 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for copper(1+);4,6,6-trimethyl-1,3-thiazine-2-thiolate is sourced from PubChem (CID 506588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).