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

C14H17NO2S — CID 2914750

IUPACN-(2-oxothiolan-3-yl)-3-phenylbutanamide
SMILESCC(CC(=O)NC1CCSC1=O)c1ccccc1
InChIInChI=1S/C14H17NO2S/c1-10(11-5-3-2-4-6-11)9-13(16)15-12-7-8-18-14(12)17/h2-6,10,12H,7-9H2,1H3,(H,15,16)
InChIKeyHCKYKHCYEMWAEH-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.33
Rot. Bonds4

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

N-(2-oxothiolan-3-yl)-3-phenylbutanamide (PubChem CID 2914750) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is N-(2-oxothiolan-3-yl)-3-phenylbutanamide.

Molecular Properties

Compound NameN-(2-oxothiolan-3-yl)-3-phenylbutanamide
PubChem CID2914750
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC NameN-(2-oxothiolan-3-yl)-3-phenylbutanamide
SMILESCC(CC(=O)NC1CCSC1=O)c1ccccc1
InChIInChI=1S/C14H17NO2S/c1-10(11-5-3-2-4-6-11)9-13(16)15-12-7-8-18-14(12)17/h2-6,10,12H,7-9H2,1H3,(H,15,16)
InChIKeyHCKYKHCYEMWAEH-UHFFFAOYSA-N
XLogP2.33
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.33
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)-3-phenylbutanamide?
The IUPAC name of N-(2-oxothiolan-3-yl)-3-phenylbutanamide (CID 2914750) is N-(2-oxothiolan-3-yl)-3-phenylbutanamide.
What is the SMILES notation for N-(2-oxothiolan-3-yl)-3-phenylbutanamide?
The canonical SMILES for N-(2-oxothiolan-3-yl)-3-phenylbutanamide is CC(CC(=O)NC1CCSC1=O)c1ccccc1.
What is the InChIKey of N-(2-oxothiolan-3-yl)-3-phenylbutanamide?
The InChIKey is HCKYKHCYEMWAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-10(11-5-3-2-4-6-11)9-13(16)15-12-7-8-18-14(12)17/h2-6,10,12H,7-9H2,1H3,(H,15,16).
What are the key properties of N-(2-oxothiolan-3-yl)-3-phenylbutanamide?
N-(2-oxothiolan-3-yl)-3-phenylbutanamide has a molecular weight of 263.36 g/mol, XLogP of 2.33, 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)-3-phenylbutanamide is sourced from PubChem (CID 2914750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).