4-(4-chloro-2-methylphenoxy)-N-(2-oxothiolan-3-yl)butanamide

C15H18ClNO3S — CID 3148049

IUPAC4-(4-chloro-2-methylphenoxy)-N-(2-oxothiolan-3-yl)butanamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)NC1CCSC1=O
InChIInChI=1S/C15H18ClNO3S/c1-10-9-11(16)4-5-13(10)20-7-2-3-14(18)17-12-6-8-21-15(12)19/h4-5,9,12H,2-3,6-8H2,1H3,(H,17,18)
InChIKeyVFPFSASBZOFDSJ-UHFFFAOYSA-N
MW327.83 g/mol
LogP2.96
Rot. Bonds6

About 4-(4-chloro-2-methylphenoxy)-N-(2-oxothiolan-3-yl)butanamide

4-(4-chloro-2-methylphenoxy)-N-(2-oxothiolan-3-yl)butanamide (PubChem CID 3148049) has the molecular formula C15H18ClNO3S and a molecular weight of 327.83 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenoxy)-N-(2-oxothiolan-3-yl)butanamide.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenoxy)-N-(2-oxothiolan-3-yl)butanamide
PubChem CID3148049
Molecular FormulaC15H18ClNO3S
Molecular Weight327.83 g/mol
Exact Mass327.07
IUPAC Name4-(4-chloro-2-methylphenoxy)-N-(2-oxothiolan-3-yl)butanamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)NC1CCSC1=O
InChIInChI=1S/C15H18ClNO3S/c1-10-9-11(16)4-5-13(10)20-7-2-3-14(18)17-12-6-8-21-15(12)19/h4-5,9,12H,2-3,6-8H2,1H3,(H,17,18)
InChIKeyVFPFSASBZOFDSJ-UHFFFAOYSA-N
XLogP2.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.83
LogP ≤ 52.96
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-(2-oxothiolan-3-yl)butanamide
CID 56672559
4-(4-chloro-2-methylphenoxy)-N-(1-methylpiperidin-4-yl)butanamide
CID 2225380
4-(4-chloro-2-methylphenoxy)-N-(oxolan-2-ylmethyl)butanamide
CID 2862808
2-[4-(4-Chloro-2-methylphenoxy)butanoylamino]-4-methylpentanoic acid
CID 226372
4-(4-chloro-2-methylphenoxy)-N-(2-thienylmethyl)butanamide
CID 2122236
4-(3-chlorophenoxy)-N-(2-oxothiolan-3-yl)butanamide
CID 130387839
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 4801836
N-butan-2-yl-2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]acetamide
CID 45891952
2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]-N-(5-methylhexan-2-yl)acetamide
CID 45891958
4-(4-chloro-2-methylphenoxy)-N-(4,5-dihydro-1,3-thiazol-2-yl)butanamide
CID 1748840
4-(4-chloro-2-methylphenoxy)-N-(3-ethoxypropyl)butanamide
CID 2162906
4-(4-chloro-2-methylphenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)butanamide
CID 4884164

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-(2-oxothiolan-3-yl)butanamide?
The IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-(2-oxothiolan-3-yl)butanamide (CID 3148049) is 4-(4-chloro-2-methylphenoxy)-N-(2-oxothiolan-3-yl)butanamide.
What is the SMILES notation for 4-(4-chloro-2-methylphenoxy)-N-(2-oxothiolan-3-yl)butanamide?
The canonical SMILES for 4-(4-chloro-2-methylphenoxy)-N-(2-oxothiolan-3-yl)butanamide is Cc1cc(Cl)ccc1OCCCC(=O)NC1CCSC1=O.
What is the InChIKey of 4-(4-chloro-2-methylphenoxy)-N-(2-oxothiolan-3-yl)butanamide?
The InChIKey is VFPFSASBZOFDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3S/c1-10-9-11(16)4-5-13(10)20-7-2-3-14(18)17-12-6-8-21-15(12)19/h4-5,9,12H,2-3,6-8H2,1H3,(H,17,18).
What are the key properties of 4-(4-chloro-2-methylphenoxy)-N-(2-oxothiolan-3-yl)butanamide?
4-(4-chloro-2-methylphenoxy)-N-(2-oxothiolan-3-yl)butanamide has a molecular weight of 327.83 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenoxy)-N-(2-oxothiolan-3-yl)butanamide is sourced from PubChem (CID 3148049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).