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

C14H16ClNO3S — CID 56672559

IUPAC4-(4-chlorophenoxy)-N-(2-oxothiolan-3-yl)butanamide
SMILESO=C(CCCOc1ccc(Cl)cc1)NC1CCSC1=O
InChIInChI=1S/C14H16ClNO3S/c15-10-3-5-11(6-4-10)19-8-1-2-13(17)16-12-7-9-20-14(12)18/h3-6,12H,1-2,7-9H2,(H,16,17)
InChIKeyIHTBJPJZRMTTCD-UHFFFAOYSA-N
MW313.81 g/mol
LogP2.65
Rot. Bonds6

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

4-(4-chlorophenoxy)-N-(2-oxothiolan-3-yl)butanamide (PubChem CID 56672559) has the molecular formula C14H16ClNO3S and a molecular weight of 313.81 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-N-(2-oxothiolan-3-yl)butanamide.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-N-(2-oxothiolan-3-yl)butanamide
PubChem CID56672559
Molecular FormulaC14H16ClNO3S
Molecular Weight313.81 g/mol
Exact Mass313.05
IUPAC Name4-(4-chlorophenoxy)-N-(2-oxothiolan-3-yl)butanamide
SMILESO=C(CCCOc1ccc(Cl)cc1)NC1CCSC1=O
InChIInChI=1S/C14H16ClNO3S/c15-10-3-5-11(6-4-10)19-8-1-2-13(17)16-12-7-9-20-14(12)18/h3-6,12H,1-2,7-9H2,(H,16,17)
InChIKeyIHTBJPJZRMTTCD-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
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
4-(4-chlorophenoxy)-N-(oxolan-2-ylmethyl)butanamide
CID 2914846
2-(2,4-dichlorophenoxy)-N-(2-oxothiolan-3-yl)propanamide
CID 2937247
4-(4-chlorophenoxy)-N-cyclohexylbutanamide
CID 1565329
4-(3-chlorophenoxy)-N-(2-oxothiolan-3-yl)butanamide
CID 130387839
2-(4-chlorophenoxy)-2-methyl-N-(2-oxothiolan-3-yl)propanamide
CID 2939525
4-(4-chlorophenoxy)-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide
CID 48197097
2-(4-chlorophenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)acetamide
CID 2851984

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-N-(2-oxothiolan-3-yl)butanamide?
The IUPAC name of 4-(4-chlorophenoxy)-N-(2-oxothiolan-3-yl)butanamide (CID 56672559) is 4-(4-chlorophenoxy)-N-(2-oxothiolan-3-yl)butanamide.
What is the SMILES notation for 4-(4-chlorophenoxy)-N-(2-oxothiolan-3-yl)butanamide?
The canonical SMILES for 4-(4-chlorophenoxy)-N-(2-oxothiolan-3-yl)butanamide is O=C(CCCOc1ccc(Cl)cc1)NC1CCSC1=O.
What is the InChIKey of 4-(4-chlorophenoxy)-N-(2-oxothiolan-3-yl)butanamide?
The InChIKey is IHTBJPJZRMTTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3S/c15-10-3-5-11(6-4-10)19-8-1-2-13(17)16-12-7-9-20-14(12)18/h3-6,12H,1-2,7-9H2,(H,16,17).
What are the key properties of 4-(4-chlorophenoxy)-N-(2-oxothiolan-3-yl)butanamide?
4-(4-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-(4-chlorophenoxy)-N-(2-oxothiolan-3-yl)butanamide is sourced from PubChem (CID 56672559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).