4-(3-chlorophenoxy)-N-(2-oxothiolan-3-yl)butanamide

C14H16ClNO3S — CID 130387839

IUPAC4-(3-chlorophenoxy)-N-(2-oxothiolan-3-yl)butanamide
SMILESO=C(CCCOc1cccc(Cl)c1)NC1CCSC1=O
InChIInChI=1S/C14H16ClNO3S/c15-10-3-1-4-11(9-10)19-7-2-5-13(17)16-12-6-8-20-14(12)18/h1,3-4,9,12H,2,5-8H2,(H,16,17)
InChIKeyGNUPAIVQHSKEGL-UHFFFAOYSA-N
MW313.81 g/mol
LogP2.65
Rot. Bonds6

About 4-(3-chlorophenoxy)-N-(2-oxothiolan-3-yl)butanamide

4-(3-chlorophenoxy)-N-(2-oxothiolan-3-yl)butanamide (PubChem CID 130387839) has the molecular formula C14H16ClNO3S and a molecular weight of 313.81 g/mol. Its IUPAC name is 4-(3-chlorophenoxy)-N-(2-oxothiolan-3-yl)butanamide.

Molecular Properties

Compound Name4-(3-chlorophenoxy)-N-(2-oxothiolan-3-yl)butanamide
PubChem CID130387839
Molecular FormulaC14H16ClNO3S
Molecular Weight313.81 g/mol
Exact Mass313.05
IUPAC Name4-(3-chlorophenoxy)-N-(2-oxothiolan-3-yl)butanamide
SMILESO=C(CCCOc1cccc(Cl)c1)NC1CCSC1=O
InChIInChI=1S/C14H16ClNO3S/c15-10-3-1-4-11(9-10)19-7-2-5-13(17)16-12-6-8-20-14(12)18/h1,3-4,9,12H,2,5-8H2,(H,16,17)
InChIKeyGNUPAIVQHSKEGL-UHFFFAOYSA-N
XLogP2.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.65
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

4-(4-Chlorophenoxy)-N-[(3s)-2-Oxotetrahydrofuran-3-Yl]butanamide
CID 50990927
4-(4-chlorophenoxy)-N-(2-oxooxolan-3-yl)butanamide
CID 56665646
4-(4-chlorophenoxy)-N-(2-oxothiolan-3-yl)butanamide
CID 56672559
2-(2,4-dichlorophenoxy)-N-(2-oxothiolan-3-yl)acetamide
CID 653735
4-(4-chloro-2-methylphenoxy)-N-(2-oxothiolan-3-yl)butanamide
CID 3148049
2-(4-chlorophenoxy)-N-(2-oxothiolan-3-yl)acetamide
CID 654685
2-(4-chlorophenoxy)-2-methyl-N-(2-oxothiolan-3-yl)propanamide
CID 2939525
N-[2-(3-chlorophenoxy)ethyl]-2-cyclopentylsulfinylacetamide
CID 71917081
N-(2-oxotetrahydrothiophen-3-yl)-4-phenoxybutanamide
CID 2916274
4-(4-chlorophenoxy)-N-prop-2-enylbutanamide
CID 1565327
5-[2-(4-Chlorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 22961927
4-(4-chlorophenoxy)-N-[(1S)-2-oxocyclopentyl]butanamide
CID 130333456

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenoxy)-N-(2-oxothiolan-3-yl)butanamide?
The IUPAC name of 4-(3-chlorophenoxy)-N-(2-oxothiolan-3-yl)butanamide (CID 130387839) is 4-(3-chlorophenoxy)-N-(2-oxothiolan-3-yl)butanamide.
What is the SMILES notation for 4-(3-chlorophenoxy)-N-(2-oxothiolan-3-yl)butanamide?
The canonical SMILES for 4-(3-chlorophenoxy)-N-(2-oxothiolan-3-yl)butanamide is O=C(CCCOc1cccc(Cl)c1)NC1CCSC1=O.
What is the InChIKey of 4-(3-chlorophenoxy)-N-(2-oxothiolan-3-yl)butanamide?
The InChIKey is GNUPAIVQHSKEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3S/c15-10-3-1-4-11(9-10)19-7-2-5-13(17)16-12-6-8-20-14(12)18/h1,3-4,9,12H,2,5-8H2,(H,16,17).
What are the key properties of 4-(3-chlorophenoxy)-N-(2-oxothiolan-3-yl)butanamide?
4-(3-chlorophenoxy)-N-(2-oxothiolan-3-yl)butanamide has a molecular weight of 313.81 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenoxy)-N-(2-oxothiolan-3-yl)butanamide is sourced from PubChem (CID 130387839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).