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

C18H27NO5S — CID 4733336

IUPACN-(1,1-dioxothiolan-3-yl)-2-(3-hexoxyphenoxy)acetamide
SMILESCCCCCCOc1cccc(OCC(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C18H27NO5S/c1-2-3-4-5-10-23-16-7-6-8-17(12-16)24-13-18(20)19-15-9-11-25(21,22)14-15/h6-8,12,15H,2-5,9-11,13-14H2,1H3,(H,19,20)
InChIKeySYDYEDTVLFCKKB-UHFFFAOYSA-N
MW369.48 g/mol
LogP2.33
Rot. Bonds10

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

N-(1,1-dioxothiolan-3-yl)-2-(3-hexoxyphenoxy)acetamide (PubChem CID 4733336) has the molecular formula C18H27NO5S and a molecular weight of 369.48 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(3-hexoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(3-hexoxyphenoxy)acetamide
PubChem CID4733336
Molecular FormulaC18H27NO5S
Molecular Weight369.48 g/mol
Exact Mass369.16
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(3-hexoxyphenoxy)acetamide
SMILESCCCCCCOc1cccc(OCC(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C18H27NO5S/c1-2-3-4-5-10-23-16-7-6-8-17(12-16)24-13-18(20)19-15-9-11-25(21,22)14-15/h6-8,12,15H,2-5,9-11,13-14H2,1H3,(H,19,20)
InChIKeySYDYEDTVLFCKKB-UHFFFAOYSA-N
XLogP2.33
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4805342
2-(3-acetamidophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18870054
2-[3-(aminomethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 106485172
N-(1,1-dioxothiolan-3-yl)-4-(3-methylphenoxy)butanamide
CID 46558987
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 55306777
2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 17460949
2-(3,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41099474
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803774
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 7259878
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 7259881

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(3-hexoxyphenoxy)acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(3-hexoxyphenoxy)acetamide (CID 4733336) is N-(1,1-dioxothiolan-3-yl)-2-(3-hexoxyphenoxy)acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(3-hexoxyphenoxy)acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(3-hexoxyphenoxy)acetamide is CCCCCCOc1cccc(OCC(=O)NC2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(3-hexoxyphenoxy)acetamide?
The InChIKey is SYDYEDTVLFCKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5S/c1-2-3-4-5-10-23-16-7-6-8-17(12-16)24-13-18(20)19-15-9-11-25(21,22)14-15/h6-8,12,15H,2-5,9-11,13-14H2,1H3,(H,19,20).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(3-hexoxyphenoxy)acetamide?
N-(1,1-dioxothiolan-3-yl)-2-(3-hexoxyphenoxy)acetamide has a molecular weight of 369.48 g/mol, XLogP of 2.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-(3-hexoxyphenoxy)acetamide is sourced from PubChem (CID 4733336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).