2-phenylsulfanyl-5H-1,3-thiazol-5-ide;zinc

C9H6NS2Zn- — CID 134833636

IUPAC2-phenylsulfanyl-5H-1,3-thiazol-5-ide;zinc
SMILES[Zn].[c-]1cnc(Sc2ccccc2)s1
InChIInChI=1S/C9H6NS2.Zn/c1-2-4-8(5-3-1)12-9-10-6-7-11-9;/h1-6H;/q-1;
InChIKeyIMCGWBQADPWOTR-UHFFFAOYSA-N
MW257.68 g/mol
LogP3.09
Rot. Bonds2

About 2-phenylsulfanyl-5H-1,3-thiazol-5-ide;zinc

2-phenylsulfanyl-5H-1,3-thiazol-5-ide;zinc (PubChem CID 134833636) has the molecular formula C9H6NS2Zn- and a molecular weight of 257.68 g/mol. Its IUPAC name is 2-phenylsulfanyl-5H-1,3-thiazol-5-ide;zinc.

Molecular Properties

Compound Name2-phenylsulfanyl-5H-1,3-thiazol-5-ide;zinc
PubChem CID134833636
Molecular FormulaC9H6NS2Zn-
Molecular Weight257.68 g/mol
Exact Mass255.92
IUPAC Name2-phenylsulfanyl-5H-1,3-thiazol-5-ide;zinc
SMILES[Zn].[c-]1cnc(Sc2ccccc2)s1
InChIInChI=1S/C9H6NS2.Zn/c1-2-4-8(5-3-1)12-9-10-6-7-11-9;/h1-6H;/q-1;
InChIKeyIMCGWBQADPWOTR-UHFFFAOYSA-N
XLogP3.09
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-5H-1,3-thiazol-5-ide;zinc?
The IUPAC name of 2-phenylsulfanyl-5H-1,3-thiazol-5-ide;zinc (CID 134833636) is 2-phenylsulfanyl-5H-1,3-thiazol-5-ide;zinc.
What is the SMILES notation for 2-phenylsulfanyl-5H-1,3-thiazol-5-ide;zinc?
The canonical SMILES for 2-phenylsulfanyl-5H-1,3-thiazol-5-ide;zinc is [Zn].[c-]1cnc(Sc2ccccc2)s1.
What is the InChIKey of 2-phenylsulfanyl-5H-1,3-thiazol-5-ide;zinc?
The InChIKey is IMCGWBQADPWOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6NS2.Zn/c1-2-4-8(5-3-1)12-9-10-6-7-11-9;/h1-6H;/q-1;.
What are the key properties of 2-phenylsulfanyl-5H-1,3-thiazol-5-ide;zinc?
2-phenylsulfanyl-5H-1,3-thiazol-5-ide;zinc has a molecular weight of 257.68 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-5H-1,3-thiazol-5-ide;zinc is sourced from PubChem (CID 134833636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).