N-[(3S)-2-oxothiolan-3-yl]-2-phenylacetamide

C12H13NO2S — CID 56659166

IUPACN-[(3S)-2-oxothiolan-3-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)N[C@H]1CCSC1=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)/t10-/m0/s1
InChIKeyXXBYVZXQJWODCI-JTQLQIEISA-N
MW235.31 g/mol
LogP1.38
Rot. Bonds3

About N-[(3S)-2-oxothiolan-3-yl]-2-phenylacetamide

N-[(3S)-2-oxothiolan-3-yl]-2-phenylacetamide (PubChem CID 56659166) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is N-[(3S)-2-oxothiolan-3-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(3S)-2-oxothiolan-3-yl]-2-phenylacetamide
PubChem CID56659166
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC NameN-[(3S)-2-oxothiolan-3-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)N[C@H]1CCSC1=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)/t10-/m0/s1
InChIKeyXXBYVZXQJWODCI-JTQLQIEISA-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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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2-oxothiolan-3-yl]-2-phenylacetamide?
The IUPAC name of N-[(3S)-2-oxothiolan-3-yl]-2-phenylacetamide (CID 56659166) is N-[(3S)-2-oxothiolan-3-yl]-2-phenylacetamide.
What is the SMILES notation for N-[(3S)-2-oxothiolan-3-yl]-2-phenylacetamide?
The canonical SMILES for N-[(3S)-2-oxothiolan-3-yl]-2-phenylacetamide is O=C(Cc1ccccc1)N[C@H]1CCSC1=O.
What is the InChIKey of N-[(3S)-2-oxothiolan-3-yl]-2-phenylacetamide?
The InChIKey is XXBYVZXQJWODCI-JTQLQIEISA-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)/t10-/m0/s1.
What are the key properties of N-[(3S)-2-oxothiolan-3-yl]-2-phenylacetamide?
N-[(3S)-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-[(3S)-2-oxothiolan-3-yl]-2-phenylacetamide is sourced from PubChem (CID 56659166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).