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

C14H17NO3S — CID 2916274

IUPACN-(2-oxothiolan-3-yl)-4-phenoxybutanamide
SMILESO=C(CCCOc1ccccc1)NC1CCSC1=O
InChIInChI=1S/C14H17NO3S/c16-13(15-12-8-10-19-14(12)17)7-4-9-18-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,15,16)
InChIKeyPOEMXECLTTUQIS-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.99
Rot. Bonds6

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

N-(2-oxothiolan-3-yl)-4-phenoxybutanamide (PubChem CID 2916274) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is N-(2-oxothiolan-3-yl)-4-phenoxybutanamide.

Molecular Properties

Compound NameN-(2-oxothiolan-3-yl)-4-phenoxybutanamide
PubChem CID2916274
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC NameN-(2-oxothiolan-3-yl)-4-phenoxybutanamide
SMILESO=C(CCCOc1ccccc1)NC1CCSC1=O
InChIInChI=1S/C14H17NO3S/c16-13(15-12-8-10-19-14(12)17)7-4-9-18-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,15,16)
InChIKeyPOEMXECLTTUQIS-UHFFFAOYSA-N
XLogP1.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-(Phenoxyacetyl)methionine
CID 3688853
4-(4-chlorophenoxy)-N-(2-oxothiolan-3-yl)butanamide
CID 56672559
N-(3-ethoxypropyl)-4-phenoxybutanamide
CID 2179064
N-(3-butoxypropyl)-4-phenoxybutanamide
CID 2914857
N-[2-(3-methoxyphenyl)sulfanylpropyl]butanamide
CID 49865322
N-[(2R)-2-(3-methoxyphenyl)sulfanylpropyl]butanamide
CID 49865323
N-[(2S)-2-(3-methoxyphenyl)sulfanylpropyl]butanamide
CID 49865324
N-(2-oxotetrahydrothiophen-3-yl)-2-phenoxybutanamide
CID 3155139
N-(2-oxothiolan-3-yl)-2-phenoxyacetamide
CID 2904031
5-(3-bromophenoxy)-N-(2-oxothiolan-3-yl)pentanamide
CID 117976096
4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(2-phenoxyethyl)butanamide
CID 25162272
N-(3-methoxypropyl)-4-phenoxybutanamide
CID 2164009

Frequently Asked Questions

What is the IUPAC name of N-(2-oxothiolan-3-yl)-4-phenoxybutanamide?
The IUPAC name of N-(2-oxothiolan-3-yl)-4-phenoxybutanamide (CID 2916274) is N-(2-oxothiolan-3-yl)-4-phenoxybutanamide.
What is the SMILES notation for N-(2-oxothiolan-3-yl)-4-phenoxybutanamide?
The canonical SMILES for N-(2-oxothiolan-3-yl)-4-phenoxybutanamide is O=C(CCCOc1ccccc1)NC1CCSC1=O.
What is the InChIKey of N-(2-oxothiolan-3-yl)-4-phenoxybutanamide?
The InChIKey is POEMXECLTTUQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c16-13(15-12-8-10-19-14(12)17)7-4-9-18-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,15,16).
What are the key properties of N-(2-oxothiolan-3-yl)-4-phenoxybutanamide?
N-(2-oxothiolan-3-yl)-4-phenoxybutanamide has a molecular weight of 279.36 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxothiolan-3-yl)-4-phenoxybutanamide is sourced from PubChem (CID 2916274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).