N-(2-oxothiolan-3-yl)-2-phenylacetamide

C12H13NO2S — CID 3296341

IUPACN-(2-oxothiolan-3-yl)-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC1CCSC1=O
InChIInChI=1S/C12H13NO2S/c14-11(8-9-4-2-1-3-5-9)13-10-6-7-16-12(10)15/h1-5,10H,6-8H2,(H,13,14)
InChIKeyXXBYVZXQJWODCI-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.38
Rot. Bonds3

About N-(2-oxothiolan-3-yl)-2-phenylacetamide

N-(2-oxothiolan-3-yl)-2-phenylacetamide (PubChem CID 3296341) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is N-(2-oxothiolan-3-yl)-2-phenylacetamide.

Molecular Properties

Compound NameN-(2-oxothiolan-3-yl)-2-phenylacetamide
PubChem CID3296341
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC NameN-(2-oxothiolan-3-yl)-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC1CCSC1=O
InChIInChI=1S/C12H13NO2S/c14-11(8-9-4-2-1-3-5-9)13-10-6-7-16-12(10)15/h1-5,10H,6-8H2,(H,13,14)
InChIKeyXXBYVZXQJWODCI-UHFFFAOYSA-N
XLogP1.38
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

n-(3-Oxo-1-phenylbutan-2-yl)acetamide
CID 227936
Penilloic acid
CID 255293
N-[(2s)-2-Benzyl-3-Sulfanylpropanoyl]-L-Alanylglycinamide
CID 5496617
Ac-Cys(1)-Ala-Phe-Ile-Met-(1)
CID 71716470
N-(2-oxothiolan-3-yl)-2,2-diphenylacetamide
CID 3136355
FM zwitterion
CID 7010505
Glycylalanylprolylmethionylphenylalanylvalinamide
CID 44208910
Benzylpenilloic acid
CID 2825766
(2S)-2-amino-3-(4-iodophenyl)-1-(1,3-thiazolidin-3-yl)propan-1-one
CID 23645384
N-[9-Benzyl-6-sec-butyl-12-methyl-3-(2-methylsulfanyl-ethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetraaza-cyclohexadec-15-yl]-acetamide
CID 44392554
4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-sulfanylcyclopentyl)sulfanylpentanamide
CID 85102817
Ac-D-Cys(1)-D-Ala-D-Phe-D-aIle-D-Met-(1)
CID 155517105

Frequently Asked Questions

What is the IUPAC name of N-(2-oxothiolan-3-yl)-2-phenylacetamide?
The IUPAC name of N-(2-oxothiolan-3-yl)-2-phenylacetamide (CID 3296341) is N-(2-oxothiolan-3-yl)-2-phenylacetamide.
What is the SMILES notation for N-(2-oxothiolan-3-yl)-2-phenylacetamide?
The canonical SMILES for N-(2-oxothiolan-3-yl)-2-phenylacetamide is O=C(Cc1ccccc1)NC1CCSC1=O.
What is the InChIKey of N-(2-oxothiolan-3-yl)-2-phenylacetamide?
The InChIKey is XXBYVZXQJWODCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c14-11(8-9-4-2-1-3-5-9)13-10-6-7-16-12(10)15/h1-5,10H,6-8H2,(H,13,14).
What are the key properties of N-(2-oxothiolan-3-yl)-2-phenylacetamide?
N-(2-oxothiolan-3-yl)-2-phenylacetamide has a molecular weight of 235.31 g/mol, XLogP of 1.38, 3 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-phenylacetamide is sourced from PubChem (CID 3296341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).