2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide

C14H19NO4S — CID 17460949

IUPAC2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCc1ccc(OCC(=O)NC2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C14H19NO4S/c1-10-3-4-13(7-11(10)2)19-8-14(16)15-12-5-6-20(17,18)9-12/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,15,16)
InChIKeyKIAUYKBXQIGZDU-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.99
Rot. Bonds4

About 2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide

2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 17460949) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID17460949
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCc1ccc(OCC(=O)NC2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C14H19NO4S/c1-10-3-4-13(7-11(10)2)19-8-14(16)15-12-5-6-20(17,18)9-12/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,15,16)
InChIKeyKIAUYKBXQIGZDU-UHFFFAOYSA-N
XLogP0.99
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41099474
2-(2,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16544779
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methoxyphenoxy)acetamide
CID 7090744
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 7259878
methyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
CID 7667372
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 7259881
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
2-(3-acetamidophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18870054
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorobenzoyl)phenoxy]acetamide
CID 6601805
2-(2,6-dimethoxy-4-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 29357148
2-[3-(aminomethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 106485172

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide (CID 17460949) is 2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide is Cc1ccc(OCC(=O)NC2CCS(=O)(=O)C2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is KIAUYKBXQIGZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-10-3-4-13(7-11(10)2)19-8-14(16)15-12-5-6-20(17,18)9-12/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,15,16).
What are the key properties of 2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 297.38 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 17460949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).