N-(2-oxothiolan-3-yl)-4-phenylbutanamide

C14H17NO2S — CID 2915927

IUPACN-(2-oxothiolan-3-yl)-4-phenylbutanamide
SMILESO=C(CCCc1ccccc1)NC1CCSC1=O
InChIInChI=1S/C14H17NO2S/c16-13(15-12-9-10-18-14(12)17)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,15,16)
InChIKeyKAWYYXINCZJDIR-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.16
Rot. Bonds5

About N-(2-oxothiolan-3-yl)-4-phenylbutanamide

N-(2-oxothiolan-3-yl)-4-phenylbutanamide (PubChem CID 2915927) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is N-(2-oxothiolan-3-yl)-4-phenylbutanamide.

Molecular Properties

Compound NameN-(2-oxothiolan-3-yl)-4-phenylbutanamide
PubChem CID2915927
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC NameN-(2-oxothiolan-3-yl)-4-phenylbutanamide
SMILESO=C(CCCc1ccccc1)NC1CCSC1=O
InChIInChI=1S/C14H17NO2S/c16-13(15-12-9-10-18-14(12)17)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,15,16)
InChIKeyKAWYYXINCZJDIR-UHFFFAOYSA-N
XLogP2.16
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.16
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)-4-phenylbutanamide?
The IUPAC name of N-(2-oxothiolan-3-yl)-4-phenylbutanamide (CID 2915927) is N-(2-oxothiolan-3-yl)-4-phenylbutanamide.
What is the SMILES notation for N-(2-oxothiolan-3-yl)-4-phenylbutanamide?
The canonical SMILES for N-(2-oxothiolan-3-yl)-4-phenylbutanamide is O=C(CCCc1ccccc1)NC1CCSC1=O.
What is the InChIKey of N-(2-oxothiolan-3-yl)-4-phenylbutanamide?
The InChIKey is KAWYYXINCZJDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c16-13(15-12-9-10-18-14(12)17)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,15,16).
What are the key properties of N-(2-oxothiolan-3-yl)-4-phenylbutanamide?
N-(2-oxothiolan-3-yl)-4-phenylbutanamide has a molecular weight of 263.36 g/mol, XLogP of 2.16, 5 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)-4-phenylbutanamide is sourced from PubChem (CID 2915927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).