N-[(3S)-2-oxothiolan-3-yl]-2-(4-phenylphenyl)acetamide

C18H17NO2S — CID 50991377

IUPACN-[(3S)-2-oxothiolan-3-yl]-2-(4-phenylphenyl)acetamide
SMILESO=C(Cc1ccc(-c2ccccc2)cc1)N[C@H]1CCSC1=O
InChIInChI=1S/C18H17NO2S/c20-17(19-16-10-11-22-18(16)21)12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16H,10-12H2,(H,19,20)/t16-/m0/s1
InChIKeyZJCYNOIVVJFROX-INIZCTEOSA-N
MW311.41 g/mol
LogP3.04
Rot. Bonds4

About N-[(3S)-2-oxothiolan-3-yl]-2-(4-phenylphenyl)acetamide

N-[(3S)-2-oxothiolan-3-yl]-2-(4-phenylphenyl)acetamide (PubChem CID 50991377) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is N-[(3S)-2-oxothiolan-3-yl]-2-(4-phenylphenyl)acetamide.

Molecular Properties

Compound NameN-[(3S)-2-oxothiolan-3-yl]-2-(4-phenylphenyl)acetamide
PubChem CID50991377
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC NameN-[(3S)-2-oxothiolan-3-yl]-2-(4-phenylphenyl)acetamide
SMILESO=C(Cc1ccc(-c2ccccc2)cc1)N[C@H]1CCSC1=O
InChIInChI=1S/C18H17NO2S/c20-17(19-16-10-11-22-18(16)21)12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16H,10-12H2,(H,19,20)/t16-/m0/s1
InChIKeyZJCYNOIVVJFROX-INIZCTEOSA-N
XLogP3.04
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 ≤ 53.04
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-(4-phenylphenyl)acetamide?
The IUPAC name of N-[(3S)-2-oxothiolan-3-yl]-2-(4-phenylphenyl)acetamide (CID 50991377) is N-[(3S)-2-oxothiolan-3-yl]-2-(4-phenylphenyl)acetamide.
What is the SMILES notation for N-[(3S)-2-oxothiolan-3-yl]-2-(4-phenylphenyl)acetamide?
The canonical SMILES for N-[(3S)-2-oxothiolan-3-yl]-2-(4-phenylphenyl)acetamide is O=C(Cc1ccc(-c2ccccc2)cc1)N[C@H]1CCSC1=O.
What is the InChIKey of N-[(3S)-2-oxothiolan-3-yl]-2-(4-phenylphenyl)acetamide?
The InChIKey is ZJCYNOIVVJFROX-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17NO2S/c20-17(19-16-10-11-22-18(16)21)12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16H,10-12H2,(H,19,20)/t16-/m0/s1.
What are the key properties of N-[(3S)-2-oxothiolan-3-yl]-2-(4-phenylphenyl)acetamide?
N-[(3S)-2-oxothiolan-3-yl]-2-(4-phenylphenyl)acetamide has a molecular weight of 311.41 g/mol, XLogP of 3.04, 4 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-(4-phenylphenyl)acetamide is sourced from PubChem (CID 50991377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).