2-(2,3-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide

C15H21NO4S — CID 2938849

IUPAC2-(2,3-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCc1cccc(OC(C)C(=O)NC2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C15H21NO4S/c1-10-5-4-6-14(11(10)2)20-12(3)15(17)16-13-7-8-21(18,19)9-13/h4-6,12-13H,7-9H2,1-3H3,(H,16,17)
InChIKeyVSOGLQDIFDCWJN-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.37
Rot. Bonds4

About 2-(2,3-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide

2-(2,3-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 2938849) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-(2,3-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name2-(2,3-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID2938849
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-(2,3-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCc1cccc(OC(C)C(=O)NC2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C15H21NO4S/c1-10-5-4-6-14(11(10)2)20-12(3)15(17)16-13-7-8-21(18,19)9-13/h4-6,12-13H,7-9H2,1-3H3,(H,16,17)
InChIKeyVSOGLQDIFDCWJN-UHFFFAOYSA-N
XLogP1.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-phenoxyacetamide
CID 2850487
N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenoxy)propanamide
CID 2935977
N-(1,1-dioxothiolan-3-yl)-2-[4-(4-methylphenoxy)phenoxy]acetamide
CID 3129057
2-(3-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 25163860
2-(4-tert-butylphenoxy)-N-(1,1-dioxidotetrahydro-3-thienyl)-N-methylacetamide
CID 2941615
N-(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-2-p-tolyloxy-acetamide
CID 3129054
N-(3-methyl-1,1-dioxothiolan-3-yl)-2-(2-phenylphenoxy)acetamide
CID 4885216
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
CID 24982884
2-(2,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 2941148
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 4853064
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 6213245
2-(2,3-dimethylphenoxy)-N-[1-(oxolan-2-yl)ethyl]propanamide
CID 6467878

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 2-(2,3-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide (CID 2938849) is 2-(2,3-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 2-(2,3-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 2-(2,3-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide is Cc1cccc(OC(C)C(=O)NC2CCS(=O)(=O)C2)c1C.
What is the InChIKey of 2-(2,3-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is VSOGLQDIFDCWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-10-5-4-6-14(11(10)2)20-12(3)15(17)16-13-7-8-21(18,19)9-13/h4-6,12-13H,7-9H2,1-3H3,(H,16,17).
What are the key properties of 2-(2,3-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide?
2-(2,3-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 311.40 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 2938849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).