sodium 2,2-diphenylethanethioate

C14H11NaOS — CID 88787472

IUPACsodium 2,2-diphenylethanethioate
SMILES[Na+].[O-]C(=S)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H12OS.Na/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h1-10,13H,(H,15,16);/q;+1/p-1
InChIKeyUAWSQDMOSLSOTR-UHFFFAOYSA-M
MW250.30 g/mol
LogP-0.49
Rot. Bonds3

About sodium 2,2-diphenylethanethioate

sodium 2,2-diphenylethanethioate (PubChem CID 88787472) has the molecular formula C14H11NaOS and a molecular weight of 250.30 g/mol. Its IUPAC name is sodium 2,2-diphenylethanethioate.

Molecular Properties

Compound Namesodium 2,2-diphenylethanethioate
PubChem CID88787472
Molecular FormulaC14H11NaOS
Molecular Weight250.30 g/mol
Exact Mass250.04
IUPAC Namesodium 2,2-diphenylethanethioate
SMILES[Na+].[O-]C(=S)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H12OS.Na/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h1-10,13H,(H,15,16);/q;+1/p-1
InChIKeyUAWSQDMOSLSOTR-UHFFFAOYSA-M
XLogP-0.49
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2,2-diphenylethanethioate?
The IUPAC name of sodium 2,2-diphenylethanethioate (CID 88787472) is sodium 2,2-diphenylethanethioate.
What is the SMILES notation for sodium 2,2-diphenylethanethioate?
The canonical SMILES for sodium 2,2-diphenylethanethioate is [Na+].[O-]C(=S)C(c1ccccc1)c1ccccc1.
What is the InChIKey of sodium 2,2-diphenylethanethioate?
The InChIKey is UAWSQDMOSLSOTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12OS.Na/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h1-10,13H,(H,15,16);/q;+1/p-1.
What are the key properties of sodium 2,2-diphenylethanethioate?
sodium 2,2-diphenylethanethioate has a molecular weight of 250.30 g/mol, XLogP of -0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,2-diphenylethanethioate is sourced from PubChem (CID 88787472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).