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

C8H13NO2S — CID 40610542

IUPACN-[(3S)-2-oxothiolan-3-yl]butanamide
SMILESCCCC(=O)N[C@H]1CCSC1=O
InChIInChI=1S/C8H13NO2S/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10)/t6-/m0/s1
InChIKeyIMJUOGHALGXOSS-LURJTMIESA-N
MW187.26 g/mol
LogP0.93
Rot. Bonds3

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

N-[(3S)-2-oxothiolan-3-yl]butanamide (PubChem CID 40610542) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is N-[(3S)-2-oxothiolan-3-yl]butanamide.

Molecular Properties

Compound NameN-[(3S)-2-oxothiolan-3-yl]butanamide
PubChem CID40610542
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC NameN-[(3S)-2-oxothiolan-3-yl]butanamide
SMILESCCCC(=O)N[C@H]1CCSC1=O
InChIInChI=1S/C8H13NO2S/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10)/t6-/m0/s1
InChIKeyIMJUOGHALGXOSS-LURJTMIESA-N
XLogP0.93
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.93
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]butanamide?
The IUPAC name of N-[(3S)-2-oxothiolan-3-yl]butanamide (CID 40610542) is N-[(3S)-2-oxothiolan-3-yl]butanamide.
What is the SMILES notation for N-[(3S)-2-oxothiolan-3-yl]butanamide?
The canonical SMILES for N-[(3S)-2-oxothiolan-3-yl]butanamide is CCCC(=O)N[C@H]1CCSC1=O.
What is the InChIKey of N-[(3S)-2-oxothiolan-3-yl]butanamide?
The InChIKey is IMJUOGHALGXOSS-LURJTMIESA-N. The full InChI is InChI=1S/C8H13NO2S/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10)/t6-/m0/s1.
What are the key properties of N-[(3S)-2-oxothiolan-3-yl]butanamide?
N-[(3S)-2-oxothiolan-3-yl]butanamide has a molecular weight of 187.26 g/mol, XLogP of 0.93, 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]butanamide is sourced from PubChem (CID 40610542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).