N-(2-oxothiolan-3-yl)-2,2-diphenylacetamide

C18H17NO2S — CID 3136355

IUPACN-(2-oxothiolan-3-yl)-2,2-diphenylacetamide
SMILESO=C1SCCC1NC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17NO2S/c20-17(19-15-11-12-22-18(15)21)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,20)
InChIKeyOHQVBBHTUGGVNK-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.97
Rot. Bonds4

About N-(2-oxothiolan-3-yl)-2,2-diphenylacetamide

N-(2-oxothiolan-3-yl)-2,2-diphenylacetamide (PubChem CID 3136355) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is N-(2-oxothiolan-3-yl)-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-(2-oxothiolan-3-yl)-2,2-diphenylacetamide
PubChem CID3136355
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC NameN-(2-oxothiolan-3-yl)-2,2-diphenylacetamide
SMILESO=C1SCCC1NC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17NO2S/c20-17(19-15-11-12-22-18(15)21)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,20)
InChIKeyOHQVBBHTUGGVNK-UHFFFAOYSA-N
XLogP2.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-oxothiolan-3-yl)-2,2-diphenylacetamide?
The IUPAC name of N-(2-oxothiolan-3-yl)-2,2-diphenylacetamide (CID 3136355) is N-(2-oxothiolan-3-yl)-2,2-diphenylacetamide.
What is the SMILES notation for N-(2-oxothiolan-3-yl)-2,2-diphenylacetamide?
The canonical SMILES for N-(2-oxothiolan-3-yl)-2,2-diphenylacetamide is O=C1SCCC1NC(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-(2-oxothiolan-3-yl)-2,2-diphenylacetamide?
The InChIKey is OHQVBBHTUGGVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c20-17(19-15-11-12-22-18(15)21)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,20).
What are the key properties of N-(2-oxothiolan-3-yl)-2,2-diphenylacetamide?
N-(2-oxothiolan-3-yl)-2,2-diphenylacetamide has a molecular weight of 311.41 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxothiolan-3-yl)-2,2-diphenylacetamide is sourced from PubChem (CID 3136355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).