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

C12H13NO3S — CID 2904031

IUPACN-(2-oxothiolan-3-yl)-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NC1CCSC1=O
InChIInChI=1S/C12H13NO3S/c14-11(13-10-6-7-17-12(10)15)8-16-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,14)
InChIKeyCHSXDIVSIPLISQ-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.21
Rot. Bonds4

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

N-(2-oxothiolan-3-yl)-2-phenoxyacetamide (PubChem CID 2904031) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is N-(2-oxothiolan-3-yl)-2-phenoxyacetamide.

Molecular Properties

Compound NameN-(2-oxothiolan-3-yl)-2-phenoxyacetamide
PubChem CID2904031
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC NameN-(2-oxothiolan-3-yl)-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NC1CCSC1=O
InChIInChI=1S/C12H13NO3S/c14-11(13-10-6-7-17-12(10)15)8-16-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,14)
InChIKeyCHSXDIVSIPLISQ-UHFFFAOYSA-N
XLogP1.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-phenoxyacetamide
CID 2850487
N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenoxy)propanamide
CID 2935977
N-(Phenoxyacetyl)methionine
CID 3688853
N-(1,1-dioxothiolan-3-yl)-2-(3-methoxyphenoxy)acetamide
CID 4649705
(S)-2-(4-iodophenoxy)-N-(2-oxotetrahydrofuran-3-yl)acetamide
CID 44581739
2-(Carboxy((1-hydroxy-2-phenoxyethylidene)amino)methyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 96439
2-(2,4-dichlorophenoxy)-N-(2-oxothiolan-3-yl)acetamide
CID 653735
N-[2-(tert-butylsulfanyl)ethyl]-2-phenoxyacetamide
CID 2269123
methyl (2R)-5,5-dimethyl-2-[(1S)-2-(nonylamino)-2-oxo-1-[(2-phenoxyacetyl)amino]ethyl]-1,3-thiazolidine-4-carboxylate
CID 24747549
2-(3-bromophenoxy)-N-[(3S)-2-oxothiolan-3-yl]acetamide
CID 155521438
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(4-phenoxyphenoxy)acetamide
CID 3129052
N-(2-oxotetrahydrothiophen-3-yl)-2-phenoxybutanamide
CID 3155139

Frequently Asked Questions

What is the IUPAC name of N-(2-oxothiolan-3-yl)-2-phenoxyacetamide?
The IUPAC name of N-(2-oxothiolan-3-yl)-2-phenoxyacetamide (CID 2904031) is N-(2-oxothiolan-3-yl)-2-phenoxyacetamide.
What is the SMILES notation for N-(2-oxothiolan-3-yl)-2-phenoxyacetamide?
The canonical SMILES for N-(2-oxothiolan-3-yl)-2-phenoxyacetamide is O=C(COc1ccccc1)NC1CCSC1=O.
What is the InChIKey of N-(2-oxothiolan-3-yl)-2-phenoxyacetamide?
The InChIKey is CHSXDIVSIPLISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c14-11(13-10-6-7-17-12(10)15)8-16-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,14).
What are the key properties of N-(2-oxothiolan-3-yl)-2-phenoxyacetamide?
N-(2-oxothiolan-3-yl)-2-phenoxyacetamide has a molecular weight of 251.31 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxothiolan-3-yl)-2-phenoxyacetamide is sourced from PubChem (CID 2904031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).