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

C7H11NO2S — CID 139589026

IUPACN-[(3S)-2-oxothiolan-3-yl]propanamide
SMILESCCC(=O)N[C@H]1CCSC1=O
InChIInChI=1S/C7H11NO2S/c1-2-6(9)8-5-3-4-11-7(5)10/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1
InChIKeyBAXRWZGFHHYVQE-YFKPBYRVSA-N
MW173.24 g/mol
LogP0.54
Rot. Bonds2

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

N-[(3S)-2-oxothiolan-3-yl]propanamide (PubChem CID 139589026) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is N-[(3S)-2-oxothiolan-3-yl]propanamide.

Molecular Properties

Compound NameN-[(3S)-2-oxothiolan-3-yl]propanamide
PubChem CID139589026
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC NameN-[(3S)-2-oxothiolan-3-yl]propanamide
SMILESCCC(=O)N[C@H]1CCSC1=O
InChIInChI=1S/C7H11NO2S/c1-2-6(9)8-5-3-4-11-7(5)10/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1
InChIKeyBAXRWZGFHHYVQE-YFKPBYRVSA-N
XLogP0.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.54
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]propanamide?
The IUPAC name of N-[(3S)-2-oxothiolan-3-yl]propanamide (CID 139589026) is N-[(3S)-2-oxothiolan-3-yl]propanamide.
What is the SMILES notation for N-[(3S)-2-oxothiolan-3-yl]propanamide?
The canonical SMILES for N-[(3S)-2-oxothiolan-3-yl]propanamide is CCC(=O)N[C@H]1CCSC1=O.
What is the InChIKey of N-[(3S)-2-oxothiolan-3-yl]propanamide?
The InChIKey is BAXRWZGFHHYVQE-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-2-6(9)8-5-3-4-11-7(5)10/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1.
What are the key properties of N-[(3S)-2-oxothiolan-3-yl]propanamide?
N-[(3S)-2-oxothiolan-3-yl]propanamide has a molecular weight of 173.24 g/mol, XLogP of 0.54, 2 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]propanamide is sourced from PubChem (CID 139589026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).