N-(1,1-dioxothiolan-3-yl)-4-(3-methylphenoxy)butanamide

C15H21NO4S — CID 46558987

IUPACN-(1,1-dioxothiolan-3-yl)-4-(3-methylphenoxy)butanamide
SMILESCc1cccc(OCCCC(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H21NO4S/c1-12-4-2-5-14(10-12)20-8-3-6-15(17)16-13-7-9-21(18,19)11-13/h2,4-5,10,13H,3,6-9,11H2,1H3,(H,16,17)
InChIKeyHVYSMNYSJUTODU-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.46
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-4-(3-methylphenoxy)butanamide

N-(1,1-dioxothiolan-3-yl)-4-(3-methylphenoxy)butanamide (PubChem CID 46558987) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-4-(3-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-4-(3-methylphenoxy)butanamide
PubChem CID46558987
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC NameN-(1,1-dioxothiolan-3-yl)-4-(3-methylphenoxy)butanamide
SMILESCc1cccc(OCCCC(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H21NO4S/c1-12-4-2-5-14(10-12)20-8-3-6-15(17)16-13-7-9-21(18,19)11-13/h2,4-5,10,13H,3,6-9,11H2,1H3,(H,16,17)
InChIKeyHVYSMNYSJUTODU-UHFFFAOYSA-N
XLogP1.46
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 55306777
5-(2,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]pentanamide
CID 94808949
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-(3-methylphenoxy)ethylsulfanyl]propanamide
CID 26633008
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-(3-methylphenoxy)butanamide;hydrochloride
CID 119457110
N-(1,1-dioxothiolan-3-yl)-2-(3-hexoxyphenoxy)acetamide
CID 4733336
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methoxyphenoxy)acetamide
CID 7090744
N-(2-hydroxycyclohexyl)-4-(3-methylphenoxy)butanamide
CID 62365265
N-(1,1-dioxothiolan-3-yl)-3-[(3-methylphenyl)methylamino]propanamide
CID 109019597
5-(3-methylphenoxy)-N-pyrrolidin-3-ylpentanamide
CID 119451072
4-(3-methylphenoxy)-N-(6-oxopiperidin-3-yl)butanamide
CID 62490445
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-fluorophenoxy)acetamide
CID 7834521
2-(3-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4805342

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-(3-methylphenoxy)butanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-(3-methylphenoxy)butanamide (CID 46558987) is N-(1,1-dioxothiolan-3-yl)-4-(3-methylphenoxy)butanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-4-(3-methylphenoxy)butanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-4-(3-methylphenoxy)butanamide is Cc1cccc(OCCCC(=O)NC2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-4-(3-methylphenoxy)butanamide?
The InChIKey is HVYSMNYSJUTODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-12-4-2-5-14(10-12)20-8-3-6-15(17)16-13-7-9-21(18,19)11-13/h2,4-5,10,13H,3,6-9,11H2,1H3,(H,16,17).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-4-(3-methylphenoxy)butanamide?
N-(1,1-dioxothiolan-3-yl)-4-(3-methylphenoxy)butanamide has a molecular weight of 311.40 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-4-(3-methylphenoxy)butanamide is sourced from PubChem (CID 46558987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).