2-(3-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide

C12H14ClNO4S — CID 4805342

IUPAC2-(3-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(COc1cccc(Cl)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H14ClNO4S/c13-9-2-1-3-11(6-9)18-7-12(15)14-10-4-5-19(16,17)8-10/h1-3,6,10H,4-5,7-8H2,(H,14,15)
InChIKeyQDNNGWYMPRYAEF-UHFFFAOYSA-N
MW303.77 g/mol
LogP1.02
Rot. Bonds4

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

2-(3-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 4805342) has the molecular formula C12H14ClNO4S and a molecular weight of 303.77 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID4805342
Molecular FormulaC12H14ClNO4S
Molecular Weight303.77 g/mol
Exact Mass303.03
IUPAC Name2-(3-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(COc1cccc(Cl)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H14ClNO4S/c13-9-2-1-3-11(6-9)18-7-12(15)14-10-4-5-19(16,17)8-10/h1-3,6,10H,4-5,7-8H2,(H,14,15)
InChIKeyQDNNGWYMPRYAEF-UHFFFAOYSA-N
XLogP1.02
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803774
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methoxyphenoxy)acetamide
CID 7090744
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-fluorophenoxy)acetamide
CID 7834521
2-[3-(aminomethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 106485172
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 8982661
2-(3-acetamidophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18870054
2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 2853637
N-(1,1-dioxothiolan-3-yl)-2-(3-hexoxyphenoxy)acetamide
CID 4733336
2-(3-chlorophenoxy)-N-(4-hydroxycyclohexyl)acetamide
CID 43388716
2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 17460949
1-[2-(3-chlorophenoxy)ethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 94173435
2-(2-bromo-4-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 3939341

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-(3-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide (CID 4805342) is 2-(3-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-(3-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-(3-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide is O=C(COc1cccc(Cl)c1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-(3-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is QDNNGWYMPRYAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4S/c13-9-2-1-3-11(6-9)18-7-12(15)14-10-4-5-19(16,17)8-10/h1-3,6,10H,4-5,7-8H2,(H,14,15).
What are the key properties of 2-(3-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
2-(3-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 303.77 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 4805342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).